Overview: PtZrI₂S₂

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

Stability
Energy above convex hull [eV/atom]	0.228
Heat of formation [eV/atom]	-0.709
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.485	0.087	0.000	Yes
2	-2.308	3.812	0.000	Yes
3	-0.000	-0.000	21.840	No

Lengths [Å]	4.486	4.456	21.840
Angles [°]	90.000	90.000	120.073

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	PtZrI2S2
Stoichiometry	ABC2D2
Number of atoms	6
Unit cell area [Å2]	17.300
Thickness [Å]	6.840

Convex hull

PtZrI2S2 (1PtZrI2S2-1)
Heat of formation [eV/atom]	-0.71
Energy above convex hull [eV/atom]	0.23

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
PtZrI2S2, (1PtZrI2S2-1)	-0.71 eV/atom
Zr2S10 (2ZrS5-1)	-0.70 eV/atom
Zr2I2 (2IZr-1)	-0.54 eV/atom
ZrI2 (1ZrI2-3)	-0.42 eV/atom
PtS2 (1PtS2-1)	-0.39 eV/atom
Zr2I2 (2IZr-2)	-0.39 eV/atom
Pt2S4 (2PtS2-1)	-0.34 eV/atom
Pt2I2S2 (2IPtS-1)	-0.21 eV/atom
Pt4I8 (4PtI2-1)	-0.17 eV/atom
Pt2S2 (2PtS-1)	-0.15 eV/atom
Pt2S2 (2PtS-2)	-0.13 eV/atom
Pt2I4 (2PtI2-1)	-0.13 eV/atom
Pt2I2 (2IPt-1)	-0.10 eV/atom
Zr2I2 (2IZr-3)	-0.09 eV/atom
Pt2I6 (2PtI3-1)	-0.09 eV/atom
Pt2S2 (2PtS-3)	-0.07 eV/atom
Pt2S8 (2PtS4-1)	-0.05 eV/atom
Pt2S8 (2PtS4-2)	-0.02 eV/atom
Pt2S2 (2PtS-4)	0.03 eV/atom
Pt2S2 (2PtS-5)	0.03 eV/atom
Pt2S2 (2PtS-6)	0.08 eV/atom
PtI2 (1PtI2-1)	0.10 eV/atom
Pt2I6 (2PtI3-2)	0.14 eV/atom
Pt2I2 (2IPt-2)	0.15 eV/atom
PtI2 (1PtI2-2)	0.15 eV/atom
PtS2 (1PtS2-2)	0.20 eV/atom
PtS2 (1PtS2-3)	0.20 eV/atom
Pt2I2 (2IPt-3)	0.32 eV/atom
PtI2 (1PtI2-3)	0.34 eV/atom
Pt2I2 (2IPt-4)	0.36 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
Pt2Zr2	-1.12 eV/atom
Pt3Zr	-1.05 eV/atom
Zr4I12	-0.99 eV/atom
Zr4I16	-0.93 eV/atom
Zr4I8	-0.91 eV/atom
Pt6Zr10	-0.84 eV/atom
Pt2S2	-0.46 eV/atom
PtS2	-0.38 eV/atom
Pt4I8	-0.16 eV/atom
Pt4I12	-0.15 eV/atom
Pt8I32	-0.13 eV/atom
I4	0.00 eV/atom
Pt	0.00 eV/atom
S48	0.00 eV/atom
Zr2	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	1PtZrI2S2-1
Number of atoms	6
Number of species	4
Formula	PtZrI2S2
Reduced formula	PtZrI2S2
Stoichiometry	ABC2D2
Unit cell area [Å2]	17.300
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/ABC2D2/PtZrI2S2/PtZrI2S2-4cd732e8dc9f
Old uid	PtZrI2S2-c0718173782f
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]	6.840
Structure origin	Lyngby22_CDVAE
Dynamically stable	Unknown
Energy [eV]	-29.126
Energy above convex hull [eV/atom]	0.228
Heat of formation [eV/atom]	-0.709