Li7Y7Zr9S32
Alexandria ALEXAlex-ID: agm005232872 · Space group: P1 (#1)
Basic Information
Formula
Li7Y7Zr9S32
Alex-ID
agm005232872
Elements
4
Sites
55
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,301.54
ų
Cell a
7.6967
Å
Cell b
7.7582
Å
Cell c
25.1767
Å
α angle
82.54
°
β angle
82.24
°
γ angle
61.19
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li7Y7Zr9S32
Li
7.00 · 12.7%
Y
7.00 · 12.7%
Zr
9.00 · 16.4%
S
32.00 · 58.2%
Energy & Stability
Energy above hull
0.0038
eV/atom
Formation energy
-2.0745
eV/atom
Corrected total energy
-381.7483
eV
Raw total energy
-360.5176
eV
Electronic Structure
Indirect band gap
1.0401
eV
Direct band gap
1.0401
eV
DOS at Fermi level
-0.0164
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A7B7C9D32_0_spg1
Decomposition
LiYZrS4 ZrS2
Computed at
2022-12-17 08:31:38.857996
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232872).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005232872
data_agm005232872
_cell_length_a 7.69666
_cell_length_b 7.75818
_cell_length_c 25.17672
_cell_angle_alpha 82.54261
_cell_angle_beta 82.24391
_cell_angle_gamma 61.18657
_cell_volume 1301.54415
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li1 Li 0.69371 0.67954 0.93544 1.00000
Li2 Li 0.00655 0.99609 0.99974 1.00000
Li3 Li 0.43143 0.44087 0.68804 1.00000
Li4 Li 0.49764 0.50544 0.49984 1.00000
Li5 Li 0.93932 0.93439 0.18782 1.00000
Li6 Li 0.18201 0.18820 0.44070 1.00000
Li7 Li 0.25432 0.25104 0.24895 1.00000
Y1 Y 0.96062 0.47549 0.59550 1.00000
Y2 Y 0.21679 0.71743 0.84240 1.00000
Y3 Y 0.46315 0.97344 0.59570 1.00000
Y4 Y 0.21859 0.72033 0.34394 1.00000
Y5 Y 0.71932 0.21952 0.34394 1.00000
Y6 Y 0.97474 0.46603 0.09216 1.00000
Y7 Y 0.47621 0.96518 0.09279 1.00000
Zr1 Zr 0.35254 0.33799 0.96736 1.00000
Zr2 Zr 0.21736 0.21177 0.84204 1.00000
Zr3 Zr 0.72487 0.21146 0.84114 1.00000
Zr4 Zr 0.84061 0.84725 0.47002 1.00000
Zr5 Zr 0.08533 0.09724 0.72008 1.00000
Zr6 Zr 0.95781 0.97051 0.59609 1.00000
Zr7 Zr 0.59795 0.59297 0.21893 1.00000
Zr8 Zr 0.71928 0.72062 0.34447 1.00000
Zr9 Zr 0.47570 0.46633 0.09309 1.00000
S1 S 0.91378 0.38168 0.78621 1.00000
S2 S 0.37623 0.93148 0.78175 1.00000
S3 S 0.06002 0.50339 0.90606 1.00000
S4 S 0.52382 0.05079 0.90269 1.00000
S5 S 0.53377 0.50499 0.90434 1.00000
S6 S 0.25823 0.27469 0.66257 1.00000
S7 S 0.41002 0.38494 0.78700 1.00000
S8 S 0.89952 0.92993 0.78176 1.00000
S9 S 0.02531 0.04581 0.90094 1.00000
S10 S 0.78636 0.79909 0.65261 1.00000
S11 S 0.13030 0.68263 0.53207 1.00000
S12 S 0.67201 0.13887 0.53172 1.00000
S13 S 0.79503 0.26467 0.65807 1.00000
S14 S 0.25139 0.80764 0.65897 1.00000
S15 S 0.01829 0.02007 0.40968 1.00000
S16 S 0.13944 0.15068 0.53808 1.00000
S17 S 0.89573 0.89630 0.28583 1.00000
S18 S 0.66186 0.67512 0.52893 1.00000
S19 S 0.42020 0.42034 0.27743 1.00000
S20 S 0.54201 0.54332 0.40163 1.00000
S21 S 0.88654 0.42891 0.28108 1.00000
S22 S 0.43009 0.88354 0.28042 1.00000
S23 S 0.55085 0.01126 0.40610 1.00000
S24 S 0.76513 0.30187 0.15514 1.00000
S25 S 0.30802 0.75696 0.15490 1.00000
S26 S 0.00795 0.55603 0.40672 1.00000
S27 S 0.77624 0.76492 0.15805 1.00000
S28 S 0.65146 0.64279 0.03414 1.00000
S29 S 0.17781 0.16361 0.02594 1.00000
S30 S 0.29752 0.28980 0.15028 1.00000
S31 S 0.64160 0.17567 0.02994 1.00000
S32 S 0.18764 0.62910 0.02880 1.00000
