Overview: Mn₄Cl₁₂

Structure info
Layer group	p11a
Layer group number	5
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.026
Heat of formation [eV/atom]	-0.880
Dynamically stable	Yes

Basic properties
Magnetic	Yes
Band gap (PBE) [eV]	0.497
Band gap (HSE06) [eV]	1.919

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.447	1.155	0.000	Yes
2	1.811	7.149	0.000	Yes
3	0.000	0.000	21.412	No

Lengths [Å]	6.549	7.374	21.412
Angles [°]	90.000	90.000	65.626

Crystal structure

Symmetries
2D Bravais type	Oblique (mp)
Layer group number	5
Layer group	p11a
Space group number (bulk in AA-stacking)	7
Space group (bulk in AA-stacking)	Pc
Point group	m
Inversion symmetry	No

Structure data
Formula	Mn4Cl12
Stoichiometry	AB3
Number of atoms	16
Unit cell area [Å2]	43.993
Thickness [Å]	6.397

Stability

Convex hull

Mn4Cl12 (4MnCl3-1)
Heat of formation [eV/atom]	-0.88
Energy above convex hull [eV/atom]	0.03

Monolayers from C2DB
MnCl2 (1MnCl2-1)	-1.06 eV/atom
MnCl2 (1MnCl2-2)	-1.02 eV/atom
Mn3Cl6 (3MnCl2-1)	-1.02 eV/atom
Mn4Cl8 (4MnCl2-1)	-0.99 eV/atom
MnCl2 (1MnCl2-3)	-0.92 eV/atom
Mn2Cl6 (2MnCl3-1)	-0.91 eV/atom
Mn4Cl12, (4MnCl3-1)	-0.88 eV/atom
Mn2Cl6 (2MnCl3-2)	-0.83 eV/atom
Mn2Cl6 (2MnCl3-3)	-0.83 eV/atom
Cl2Mn2 (2ClMn-1)	-0.32 eV/atom
Cl2Mn2 (2ClMn-2)	-0.08 eV/atom

Bulk crystals from OQMD123
Cl2Mn	-1.05 eV/atom
Cl4	0.00 eV/atom
Mn29	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	26.98	7.98	-2.06
yy	11.71	12.48	-5.20
xy	-3.48	-5.71	22.84

Stiffness tensor eigenvalues
Eigenvalue 0	6.75 N/m
Eigenvalue 1	21.54 N/m
Eigenvalue 2	34.00 N/m

Piezoelectric tensor

cij [e/Å]	xx	yy	xy
x	0.11	-0.02	-0.13
y	-0.06	0.15	-0.06
z	-0.00	0.00	-0.00

cijclamped [e/Å]	xx	yy	xy
x	-0.01	0.01	-0.03
y	0.11	-0.11	-0.01
z	-0.00	0.00	-0.00

Basic magnetic properties

Total magnetic moment [μB]	16.000
Magnetic anisotropy energy, xz [meV/unit cell]	0.111
Magnetic anisotropy energy, yz [meV/unit cell]	1.395

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	Mn	3.675	0.001
1	Mn	3.675	0.001
2	Mn	3.675	0.001
3	Mn	3.675	0.001
4	Cl	0.029	0.001
5	Cl	0.037	0.003
6	Cl	0.037	0.003
7	Cl	0.029	0.001
8	Cl	0.029	0.001
9	Cl	0.037	0.003
10	Cl	0.037	0.003
11	Cl	0.029	0.001
12	Cl	0.010	0.001
13	Cl	0.010	0.001
14	Cl	0.010	0.001
15	Cl	0.010	0.001

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.497
Direct band gap (PBE)	0.567
Valence band maximum wrt. vacuum (PBE)	-7.106
Conduction band minimum wrt. vacuum (PBE)	-6.608

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	1.919
Direct band gap (HSE06)	1.944
Valence band maximum wrt. vacuum (HSE06)	-8.333
Conduction band minimum wrt. vacuum (HSE06)	-6.414

Electronic properties

Born charges

ZMnij	ux	uy	uz
Px	3.07	-0.22	-0.44
Py	-0.48	2.57	-0.33
Pz	-0.09	-0.16	0.69

ZMnij	ux	uy	uz
Px	3.07	-0.22	-0.44
Py	-0.48	2.57	-0.33
Pz	-0.09	-0.16	0.69

ZClij	ux	uy	uz
Px	-1.10	0.62	-0.26
Py	0.95	-1.35	-0.16
Pz	-0.10	-0.10	-0.10

ZClij	ux	uy	uz
Px	-0.64	-0.32	0.61
Py	-0.30	-0.46	0.29
Pz	0.23	0.18	-0.39

ZClij	ux	uy	uz
Px	-1.10	0.62	-0.26
Py	0.95	-1.35	-0.16
Pz	-0.10	-0.10	-0.10

ZClij	ux	uy	uz
Px	-0.64	-0.32	0.61
Py	-0.30	-0.46	0.29
Pz	0.23	0.18	-0.39

ZClij	ux	uy	uz
Px	-1.34	-0.09	-1.00
Py	-0.17	-0.76	-0.57
Pz	-0.16	-0.06	-0.21

ZClij	ux	uy	uz
Px	-1.34	-0.09	-1.00
Py	-0.17	-0.76	-0.57
Pz	-0.16	-0.06	-0.21

ZMnij	ux	uy	uz
Px	3.07	-0.22	0.44
Py	-0.48	2.57	0.33
Pz	0.09	0.16	0.69

ZMnij	ux	uy	uz
Px	3.07	-0.22	0.44
Py	-0.48	2.57	0.33
Pz	0.09	0.16	0.69

ZClij	ux	uy	uz
Px	-0.64	-0.32	-0.61
Py	-0.30	-0.46	-0.29
Pz	-0.23	-0.18	-0.39

ZClij	ux	uy	uz
Px	-1.10	0.62	0.26
Py	0.95	-1.35	0.16
Pz	0.10	0.10	-0.10

ZClij	ux	uy	uz
Px	-0.64	-0.32	-0.61
Py	-0.30	-0.46	-0.29
Pz	-0.23	-0.18	-0.39

ZClij	ux	uy	uz
Px	-1.10	0.62	0.26
Py	0.95	-1.35	0.16
Pz	0.10	0.10	-0.10

ZClij	ux	uy	uz
Px	-1.34	-0.09	1.00
Py	-0.17	-0.76	0.57
Pz	0.16	0.06	-0.21

ZClij	ux	uy	uz
Px	-1.34	-0.09	1.00
Py	-0.17	-0.76	0.57
Pz	0.16	0.06	-0.21

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Mn	1.44
1	Mn	1.44
2	Mn	1.44
3	Mn	1.44
4	Cl	-0.49
5	Cl	-0.40
6	Cl	-0.40
7	Cl	-0.49
8	Cl	-0.49
9	Cl	-0.40
10	Cl	-0.40
11	Cl	-0.49
12	Cl	-0.56
13	Cl	-0.56
14	Cl	-0.56
15	Cl	-0.56

Miscellaneous

Miscellaneous details
Unique ID	4MnCl3-1
Number of atoms	16
Number of species	2
Formula	Mn4Cl12
Reduced formula	MnCl3
Stoichiometry	AB3
Unit cell area [Å2]	43.993
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/MnCl3/Mn4Cl12-5cc95888de10
Old uid	Mn4Cl12-3774d6515d6d
Space group (bulk in AA-stacking)	Pc
Space group number (bulk in AA-stacking)	7
Point group	m
Inversion symmetry	No
Layer group number	5
Layer group	p11a
2D Bravais type	Oblique (mp)
Thickness [Å]	6.397
Structure origin	Wang23
Band gap (PBE) [eV]	0.497
Direct band gap (PBE) [eV]	0.567

Miscellaneous details
gap_dir_nosoc	0.568
Vacuum level [eV]	3.579
Fermi level wrt. vacuum (PBE) [eV]	-6.857
Valence band maximum wrt. vacuum (PBE) [eV]	-7.106
Conduction band minimum wrt. vacuum (PBE) [eV]	-6.608
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.919
Direct band gap (HSE06) [eV]	1.944
Fermi level wrt. vacuum (HSE) [eV]	-7.374
Valence band maximum wrt. vacuum (HSE06) [eV]	-8.333
Conduction band minimum wrt. vacuum (HSE06) [eV]	-6.414
Energy [eV]	-74.365
Magnetic	Yes
Total magnetic moment [μB]	16.000
Spin axis	y
Magnetic anisotropy energy, xz [meV/unit cell]	0.111
Magnetic anisotropy energy, yz [meV/unit cell]	1.395
Energy above convex hull [eV/atom]	0.026
Heat of formation [eV/atom]	-0.880