ZrCrAgS4
Alexandria ALEXAlex-ID: agm005236252 · Space group: P1 (#1)
Basic Information
Formula
ZrCrAgS4
Alex-ID
agm005236252
Elements
4
Sites
56
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,121.77
ų
Cell a
11.9888
Å
Cell b
7.0488
Å
Cell c
13.2795
Å
α angle
88.88
°
β angle
91.16
°
γ angle
90.01
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZrCrAgS4
Zr
8.00 · 14.3%
Cr
8.00 · 14.3%
Ag
8.00 · 14.3%
S
32.00 · 57.1%
Energy & Stability
Energy above hull
0.2012
eV/atom
Formation energy
-1.1189
eV/atom
Corrected total energy
-362.9190
eV
Raw total energy
-341.6883
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0742
eV
DOS at Fermi level
7.3559
Total magnetisation
24.0007
μB
Additional Information
Prototype ID
ABCD4_498_spg1
Decomposition
ZrS2 CrS2 Ag
Computed at
2024-10-09 04:28:25
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: agm005236252).
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 agm005236252
data_agm005236252
_cell_length_a 11.98878
_cell_length_b 7.04884
_cell_length_c 13.27949
_cell_angle_alpha 88.88204
_cell_angle_beta 91.15635
_cell_angle_gamma 90.01113
_cell_volume 1121.76808
_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
Zr1 Zr 0.12668 0.88803 0.68288 1.00000
Zr2 Zr 0.87176 0.12950 0.19743 1.00000
Zr3 Zr 0.36804 0.84575 0.19790 1.00000
Zr4 Zr 0.61844 0.13833 0.70126 1.00000
Zr5 Zr 0.88727 0.64585 0.83834 1.00000
Zr6 Zr 0.38873 0.37250 0.84009 1.00000
Zr7 Zr 0.62482 0.60189 0.35700 1.00000
Zr8 Zr 0.89845 0.40412 0.49470 1.00000
Cr1 Cr 0.12874 0.33324 0.33830 1.00000
Cr2 Cr 0.14897 0.61523 0.94247 1.00000
Cr3 Cr 0.34551 0.57350 0.44011 1.00000
Cr4 Cr 0.65002 0.39200 0.94376 1.00000
Cr5 Cr 0.10309 0.11705 0.02914 1.00000
Cr6 Cr 0.83804 0.96393 0.47066 1.00000
Cr7 Cr 0.35360 0.06826 0.46352 1.00000
Cr8 Cr 0.60259 0.88778 0.03086 1.00000
Ag1 Ag 0.13403 0.35556 0.66408 1.00000
Ag2 Ag 0.89123 0.56213 0.13224 1.00000
Ag3 Ag 0.39441 0.42008 0.13177 1.00000
Ag4 Ag 0.60822 0.69941 0.65366 1.00000
Ag5 Ag 0.10877 0.83293 0.27123 1.00000
Ag6 Ag 0.90789 0.17546 0.77806 1.00000
Ag7 Ag 0.41804 0.82073 0.77060 1.00000
Ag8 Ag 0.61432 0.19174 0.27783 1.00000
S1 S 0.03897 0.88478 0.87571 1.00000
S2 S 0.97423 0.12218 0.37696 1.00000
S3 S 0.46061 0.83085 0.38362 1.00000
S4 S 0.53595 0.12160 0.88865 1.00000
S5 S 0.04823 0.32644 0.16667 1.00000
S6 S 0.97478 0.59568 0.66073 1.00000
S7 S 0.47517 0.42285 0.67441 1.00000
S8 S 0.55113 0.65965 0.16871 1.00000
S9 S 0.00774 0.38275 0.92257 1.00000
S10 S 0.02220 0.59535 0.39338 1.00000
S11 S 0.48598 0.34698 0.41256 1.00000
S12 S 0.50817 0.62584 0.92643 1.00000
S13 S 0.98582 0.88799 0.11796 1.00000
S14 S 0.96902 0.08427 0.60268 1.00000
S15 S 0.47386 0.98127 0.60579 1.00000
S16 S 0.49018 0.09637 0.13012 1.00000
S17 S 0.23760 0.81440 0.52599 1.00000
S18 S 0.73876 0.14921 0.04320 1.00000
S19 S 0.24120 0.85289 0.03971 1.00000
S20 S 0.72168 0.19538 0.52860 1.00000
S21 S 0.23291 0.32420 0.49616 1.00000
S22 S 0.75509 0.65723 0.99578 1.00000
S23 S 0.25265 0.34582 0.99656 1.00000
S24 S 0.74802 0.67325 0.51353 1.00000
S25 S 0.25297 0.11514 0.76035 1.00000
S26 S 0.75104 0.91001 0.31166 1.00000
S27 S 0.25831 0.08206 0.30309 1.00000
S28 S 0.75108 0.89082 0.76413 1.00000
S29 S 0.23537 0.61834 0.79002 1.00000
S30 S 0.78466 0.42401 0.29274 1.00000
S31 S 0.26881 0.54529 0.28025 1.00000
S32 S 0.73617 0.40208 0.79141 1.00000
