Overview: Zr₂I₂S

Structure info
Layer group	cm11
Layer group number	13
Structure origin	Lyngby22_CDVAE

Stability
Energy above convex hull [eV/atom]	0.200
Heat of formation [eV/atom]	-0.938
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.642	-0.265	0.000	Yes
2	-1.484	4.736	0.000	Yes
3	0.000	-0.000	20.399	No

Lengths [Å]	3.651	4.963	20.399
Angles [°]	90.000	90.000	111.563

Crystal structure

Symmetries
2D Bravais type	Centered rectangular (oc)
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	Zr2I2S
Stoichiometry	AB2C2
Number of atoms	5
Unit cell area [Å2]	16.854
Thickness [Å]	5.385

Convex hull

SI2Zr2 (1SI2Zr2-1)
Heat of formation [eV/atom]	-0.94
Energy above convex hull [eV/atom]	0.20

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	1SI2Zr2-1
Number of atoms	5
Number of species	3
Formula	Zr2I2S
Reduced formula	Zr2I2S
Stoichiometry	AB2C2
Unit cell area [Å2]	16.854
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/AB2C2/SI2Zr2/SI2Zr2-5c27f3c3fac0
Old uid	SI2Zr2-347c30044f6d
Space group (bulk in AA-stacking)	Cm
Space group number (bulk in AA-stacking)	8

Miscellaneous details
Point group	m
Inversion symmetry	No
Layer group number	13
Layer group	cm11
2D Bravais type	Centered rectangular (oc)
Thickness [Å]	5.385
Structure origin	Lyngby22_CDVAE
Dynamically stable	Unknown
Energy [eV]	-26.530
Energy above convex hull [eV/atom]	0.200
Heat of formation [eV/atom]	-0.938