Overview: Mn₂S₄

Structure info
Layer group	pmmn
Layer group number	46
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.169
Heat of formation [eV/atom]	-0.398
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.283	0.000	0.000	Yes
2	0.000	4.751	0.000	Yes
3	0.000	-0.000	34.340	No

Lengths [Å]	3.283	4.751	34.340
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	46
Layer group	pmmn
Space group number (bulk in AA-stacking)	59
Space group (bulk in AA-stacking)	Pmmn
Point group	mmm
Inversion symmetry	Yes

Structure data
Formula	Mn2S4
Stoichiometry	AB2
Number of atoms	6
Unit cell area [Å2]	15.600
Thickness [Å]	5.298

Stability

Convex hull

Mn2S4 (2MnS2-1)
Heat of formation [eV/atom]	-0.40
Energy above convex hull [eV/atom]	0.17

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
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
Mn2S10 (2MnS5-1)	0.03 eV/atom
S2 (2S-1)	0.45 eV/atom
S2 (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
Mn4S6	-0.54 eV/atom
Mn2S2	-0.45 eV/atom
Mn29	0.00 eV/atom
S48	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	2MnS2-1
Number of atoms	6
Number of species	2
Formula	Mn2S4
Reduced formula	MnS2
Stoichiometry	AB2
Unit cell area [Å2]	15.600
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/MnS2/Mn2S4-86f0e2fb9da0
Old uid	Mn2S4-c57e090533f4
Space group (bulk in AA-stacking)	Pmmn
Space group number (bulk in AA-stacking)	59

Miscellaneous details
Point group	mmm
Inversion symmetry	Yes
Layer group number	46
Layer group	pmmn
2D Bravais type	Rectangular (op)
Thickness [Å]	5.298
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-38.131
Energy above convex hull [eV/atom]	0.169
Heat of formation [eV/atom]	-0.398