Overview: Mo₂O₅

Structure info
Layer group	cmm2
Layer group number	26
Structure origin	Lyngby22_CDVAE

Stability
Energy above convex hull [eV/atom]	0.253
Heat of formation [eV/atom]	-1.752
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.971	0.004	0.000	Yes
2	-0.755	4.913	0.000	Yes
3	-0.000	-0.000	17.608	No

Lengths [Å]	4.971	4.971	17.608
Angles [°]	90.000	90.000	98.692

Crystal structure

Symmetries
2D Bravais type	Centered rectangular (oc)
Layer group number	26
Layer group	cmm2
Space group number (bulk in AA-stacking)	35
Space group (bulk in AA-stacking)	Cmm2
Point group	mm2
Inversion symmetry	No

Structure data
Formula	Mo2O5
Stoichiometry	A2B5
Number of atoms	7
Unit cell area [Å2]	24.427
Thickness [Å]	2.608

Stability

Convex hull

Mo2O5 (1Mo2O5-1)
Heat of formation [eV/atom]	-1.75
Energy above convex hull [eV/atom]	0.25

Monolayers from C2DB
Mo2O6 (2MoO3-1)	-2.00 eV/atom
Mo2O6 (2MoO3-2)	-1.99 eV/atom
MoO2 (1MoO2-1)	-1.98 eV/atom
Mo2O4 (2MoO2-1)	-1.82 eV/atom
Mo2O5, (1Mo2O5-1)	-1.75 eV/atom
MoO2 (1MoO2-2)	-1.67 eV/atom
MoO2 (1MoO2-3)	-1.47 eV/atom
Mo2O2 (2MoO-1)	-1.08 eV/atom
Mo2O2 (2MoO-2)	-0.79 eV/atom
Mo2O2 (2MoO-3)	-0.53 eV/atom

Bulk crystals from OQMD123
Mo4O8	-2.01 eV/atom
Mo8O24	-2.00 eV/atom
Mo	0.00 eV/atom
O8	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	1Mo2O5-1
Number of atoms	7
Number of species	2
Formula	Mo2O5
Reduced formula	Mo2O5
Stoichiometry	A2B5
Unit cell area [Å2]	24.427
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/A2B5/Mo2O5/Mo2O5-98907d02671a
Old uid	Mo2O5-6c53cb4cfc80
Space group (bulk in AA-stacking)	Cmm2
Space group number (bulk in AA-stacking)	35

Miscellaneous details
Point group	mm2
Inversion symmetry	No
Layer group number	26
Layer group	cmm2
2D Bravais type	Centered rectangular (oc)
Thickness [Å]	2.608
Structure origin	Lyngby22_CDVAE
Dynamically stable	Unknown
Energy [eV]	-60.289
Energy above convex hull [eV/atom]	0.253
Heat of formation [eV/atom]	-1.752