Overview: Zr₂IS₃

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

Stability
Energy above convex hull [eV/atom]	0.215
Heat of formation [eV/atom]	-1.270
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.912	0.309	0.000	Yes
2	-0.652	4.877	0.000	Yes
3	0.000	0.000	18.302	No

Lengths [Å]	4.921	4.921	18.302
Angles [°]	90.000	90.000	94.017

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	Zr2IS3
Stoichiometry	AB2C3
Number of atoms	6
Unit cell area [Å2]	24.155
Thickness [Å]	3.304

Convex hull

IZr2S3 (1IZr2S3-1)
Heat of formation [eV/atom]	-1.27
Energy above convex hull [eV/atom]	0.21

Monolayers from C2DB
ZrS2 (1ZrS2-1)	-1.59 eV/atom
Zr2S4 (2ZrS2-1)	-1.52 eV/atom
Zr2S4 (2ZrS2-2)	-1.40 eV/atom
ZrS2 (1ZrS2-2)	-1.40 eV/atom
Zr2I2S2 (2ISZr-1)	-1.38 eV/atom
ZrS2 (1ZrS2-3)	-1.28 eV/atom
Zr2IS3, (1IZr2S3-1)	-1.27 eV/atom
Zr2S6 (2ZrS3-1)	-1.25 eV/atom
Zr4I4S4 (4ISZr-1)	-1.24 eV/atom
Zr3S2 (1S2Zr3-1)	-1.24 eV/atom
Zr2S2 (2SZr-1)	-1.15 eV/atom
Zr2S2 (2SZr-2)	-1.03 eV/atom
Zr2I4S4 (2ZrI2S2-1)	-1.00 eV/atom
Zr2S2 (2SZr-3)	-0.96 eV/atom
Zr2I2S (1SI2Zr2-1)	-0.94 eV/atom
Zr2S2 (2SZr-4)	-0.93 eV/atom
Zr2S2 (2SZr-5)	-0.91 eV/atom
Zr2I4 (2ZrI2-1)	-0.91 eV/atom
Zr2I6 (2ZrI3-1)	-0.90 eV/atom
ZrI2 (1ZrI2-1)	-0.88 eV/atom
Zr2I6 (2ZrI3-2)	-0.86 eV/atom
ZrI2 (1ZrI2-2)	-0.77 eV/atom
Zr2S10 (2ZrS5-1)	-0.70 eV/atom
Zr2I2 (2IZr-1)	-0.54 eV/atom
ZrI2 (1ZrI2-3)	-0.42 eV/atom
Zr2I2 (2IZr-2)	-0.39 eV/atom
Zr2I2 (2IZr-3)	-0.09 eV/atom
S2 (2S-1)	0.45 eV/atom
S2 (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
ZrS2	-1.58 eV/atom
ZrS	-1.41 eV/atom
Zr2S6	-1.25 eV/atom
Zr6S4	-1.22 eV/atom
Zr4I12	-0.99 eV/atom
Zr4I16	-0.93 eV/atom
Zr4I8	-0.91 eV/atom
I4	0.00 eV/atom
S48	0.00 eV/atom
Zr2	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	1IZr2S3-1
Number of atoms	6
Number of species	3
Formula	Zr2IS3
Reduced formula	Zr2IS3
Stoichiometry	AB2C3
Unit cell area [Å2]	24.155
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/AB2C3/IZr2S3/IZr2S3-111a51e1d512
Old uid	IZr2S3-8c4cd156cb28
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]	3.304
Structure origin	Lyngby22_CDVAE
Dynamically stable	Unknown
Energy [eV]	-36.141
Energy above convex hull [eV/atom]	0.215
Heat of formation [eV/atom]	-1.270