Overview: Cl₂Mn₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.476
Heat of formation [eV/atom]	-0.319
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.378	0.001	0.000	Yes
2	-1.688	2.924	0.000	Yes
3	-0.000	-0.000	18.856	No

Lengths [Å]	3.378	3.376	18.856
Angles [°]	90.000	90.000	119.994

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	72
Layer group	p-3m1
Space group number (bulk in AA-stacking)	164
Space group (bulk in AA-stacking)	P-3m1
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	Mn2Cl2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	9.876
Thickness [Å]	5.264

Stability

Convex hull

Cl2Mn2 (2ClMn-1)
Heat of formation [eV/atom]	-0.32
Energy above convex hull [eV/atom]	0.48

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

Miscellaneous

Miscellaneous details
Unique ID	2ClMn-1
Number of atoms	4
Number of species	2
Formula	Mn2Cl2
Reduced formula	MnCl
Stoichiometry	AB
Unit cell area [Å2]	9.876
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/ClMn/Cl2Mn2-9b1177fa3ef5
Old uid	Cl2Mn2-d35e10ffe921
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164

Miscellaneous details
Point group	-3m
Inversion symmetry	Yes
Layer group number	72
Layer group	p-3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	5.264
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-24.281
Energy above convex hull [eV/atom]	0.476
Heat of formation [eV/atom]	-0.319