Overview: MnPS₂

Structure info
Layer group	cm11
Layer group number	13

Stability
Energy above convex hull [eV/atom]	0.400
Heat of formation [eV/atom]	-0.057
Dynamically stable	No

Basic properties
Magnetic	Yes
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.897	-0.049	0.000	Yes
2	-1.903	3.460	0.000	Yes
3	-0.000	0.000	34.261	No

Lengths [Å]	3.897	3.949	34.261
Angles [°]	90.000	90.000	119.526

Crystal structure

Symmetries
Layer group number	13
Layer group	cm11
Space group number (bulk in AA-stacking)	8
Space group (bulk in AA-stacking)	Cm
Point group	m
Inversion symmetry	No

Structure data
Formula	MnPS2
Stoichiometry	ABC2
Number of atoms	4
Unit cell area [Å2]	13.392
Thickness [Å]	3.777

Stability

Convex hull

MnPS2 (1MnPS2-1t)
Heat of formation [eV/atom]	-0.06
Energy above convex hull [eV/atom]	0.40

Monolayers from C2DB
MnS2 (1MnS2-1)	-0.57 eV/atom
Mn3S4 (1Mn3S4-1)	-0.49 eV/atom
Mn2S2 (2MnS-1)	-0.49 eV/atom
MnS2 (1MnS2-2)	-0.45 eV/atom
Mn4S4 (4MnS-1)	-0.43 eV/atom
Mn2S2 (2MnS-2)	-0.41 eV/atom
Mn2S4 (2MnS2-1)	-0.40 eV/atom
Mn2P2S6 (2MnPS3-1)	-0.37 eV/atom
Mn2S2 (2MnS-3)	-0.37 eV/atom
Mn2S2 (2MnS-4)	-0.35 eV/atom
MnS2 (1MnS2-3)	-0.23 eV/atom
Mn2S2 (2MnS-5)	-0.19 eV/atom
Mn2S2 (2MnS-6)	-0.18 eV/atom
Mn2S2 (2MnS-7)	-0.18 eV/atom
P4S6 (2P2S3-1)	-0.14 eV/atom
P4S6 (2P2S3-2)	-0.13 eV/atom
P4S6 (2P2S3-3)	-0.13 eV/atom
P8S12 (4P2S3-1)	-0.12 eV/atom
P4S8 (4PS2-1)	-0.11 eV/atom
P2S5 (1P2S5-1)	-0.11 eV/atom
P4S6 (2P2S3-4)	-0.07 eV/atom
MnPS2, (1MnPS2-1t)	-0.06 eV/atom
P4S8 (4PS2-2)	-0.02 eV/atom
PS2 (1PS2-1)	-0.01 eV/atom
P4S10 (2P2S5-1)	-0.01 eV/atom
Mn2S10 (2MnS5-1)	0.03 eV/atom
P4 (4P-1)	0.04 eV/atom
P2 (2P-1)	0.04 eV/atom
PS2 (1PS2-2)	0.07 eV/atom
P2S3 (1P2S3-1)	0.08 eV/atom
P4S14 (2P2S7-1)	0.16 eV/atom
PS2 (1PS2-3)	0.37 eV/atom
S2 (2S-1)	0.45 eV/atom
S2 (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
Mn4P4	-0.60 eV/atom
Mn4S6	-0.54 eV/atom
Mn6P3	-0.48 eV/atom
Mn2S2	-0.45 eV/atom
Mn2P2S6	-0.37 eV/atom
Mn6P24	-0.36 eV/atom
P16S28	-0.17 eV/atom
P8S10	-0.16 eV/atom
P8S20	-0.16 eV/atom
P16S12	-0.14 eV/atom
P8S28	-0.12 eV/atom
Mn29	0.00 eV/atom
P42	0.00 eV/atom
S48	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-5.57

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	-293.61	19.58	0.10
yy	-271.35	51.12	-0.55
xy	-3.28	1.54	14.72

Stiffness tensor eigenvalues
Eigenvalue 0	-277.44 N/m
Eigenvalue 1	14.76 N/m
Eigenvalue 2	34.90 N/m

Basic magnetic properties

Total magnetic moment [μB]	4.137
Magnetic anisotropy energy, xz [meV/unit cell]	0.012
Magnetic anisotropy energy, yz [meV/unit cell]	0.000

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	Mn	3.861	--
1	P	-0.067	--
2	S	0.023	--
3	S	0.032	--

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-5.016

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Mn	1.08
1	P	0.45
2	S	-0.59
3	S	-0.94

Miscellaneous

Miscellaneous details
Unique ID	1MnPS2-1t
Number of atoms	4
Number of species	3
Formula	MnPS2
Reduced formula	MnPS2
Stoichiometry	ABC2
Unit cell area [Å2]	13.392
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/elrashidy24-tree/ABC2/MnPS2/MnPS2-17775347eedb
Space group (bulk in AA-stacking)	Cm
Space group number (bulk in AA-stacking)	8
Point group	m
Inversion symmetry	No
Layer group number	13
Layer group	cm11
Thickness [Å]	3.777

Miscellaneous details
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	1.828
Fermi level wrt. vacuum (PBE) [eV]	-5.016
minhessianeig	-5.567
Dynamically stable	No
Energy [eV]	-23.463
Magnetic	Yes
Total magnetic moment [μB]	4.137
Spin axis	x
Magnetic anisotropy energy, xz [meV/unit cell]	0.012
Magnetic anisotropy energy, yz [meV/unit cell]	0.000
Energy above convex hull [eV/atom]	0.400
Heat of formation [eV/atom]	-0.057