Y12Al4Cr3S28
Alexandria ALEXAlex-ID: agm016882142 · Space group: P1 (#1)
Basic Information
Formula
Y12Al4Cr3S28
Alex-ID
agm016882142
Elements
4
Sites
47
Space group
P1 (#1)
Crystal system
triclinic
Volume
988.25
ų
Cell a
9.6497
Å
Cell b
11.4282
Å
Cell c
11.4276
Å
α angle
64.89
°
β angle
65.06
°
γ angle
65.03
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y12Al4Cr3S28
Y
12.00 · 25.5%
Al
4.00 · 8.5%
Cr
3.00 · 6.4%
S
28.00 · 59.6%
Energy & Stability
Energy above hull
0.0080
eV/atom
Formation energy
-2.0536
eV/atom
Corrected total energy
-333.4981
eV
Raw total energy
-314.9212
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
6.6055
Total magnetisation
10.0679
μB
Additional Information
Prototype ID
A3B4C12D28_0_spg1
Decomposition
Y3AlS6 Cr2S3 Y(Cr3S4)2 AlCr5S8
Computed at
2024-12-08 03:10:35
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: agm016882142).
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 agm016882142
data_agm016882142
_cell_length_a 9.64969
_cell_length_b 11.42818
_cell_length_c 11.42760
_cell_angle_alpha 64.88959
_cell_angle_beta 65.05794
_cell_angle_gamma 65.02871
_cell_volume 988.25277
_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
Y1 Y 0.77247 0.06604 0.77899 1.00000
Y2 Y 0.77252 0.56923 0.28433 1.00000
Y3 Y 0.85409 0.82837 0.54588 1.00000
Y4 Y 0.84378 0.33525 0.04705 1.00000
Y5 Y 0.38100 0.02880 0.74291 1.00000
Y6 Y 0.37545 0.53000 0.24407 1.00000
Y7 Y 0.22549 0.96571 0.18998 1.00000
Y8 Y 0.22031 0.47322 0.67516 1.00000
Y9 Y 0.14889 0.21790 0.41537 1.00000
Y10 Y 0.15419 0.69260 0.92477 1.00000
Y11 Y 0.61840 0.00211 0.22933 1.00000
Y12 Y 0.63203 0.50773 0.70812 1.00000
Al1 Al 0.33936 0.34587 0.98064 1.00000
Al2 Al 0.32800 0.85088 0.48800 1.00000
Al3 Al 0.66737 0.76308 0.90162 1.00000
Al4 Al 0.66603 0.26515 0.40387 1.00000
Cr1 Cr 0.99963 0.23100 0.76922 1.00000
Cr2 Cr 0.00059 0.72186 0.27801 1.00000
Cr3 Cr 0.99917 0.97675 0.02325 1.00000
S1 S 0.33277 0.66608 0.66806 1.00000
S2 S 0.33393 0.16601 0.16719 1.00000
S3 S 0.66423 0.58435 0.08757 1.00000
S4 S 0.66905 0.07892 0.58217 1.00000
S5 S 0.43876 0.49581 0.97467 1.00000
S6 S 0.41877 0.00456 0.48454 1.00000
S7 S 0.48184 0.30503 0.78116 1.00000
S8 S 0.47886 0.80639 0.28868 1.00000
S9 S 0.09584 0.46750 0.95004 1.00000
S10 S 0.08724 0.98099 0.45733 1.00000
S11 S 0.57643 0.76591 0.74871 1.00000
S12 S 0.56991 0.26731 0.25385 1.00000
S13 S 0.51808 0.96126 0.94653 1.00000
S14 S 0.51741 0.46364 0.44714 1.00000
S15 S 0.91128 0.79069 0.77956 1.00000
S16 S 0.90691 0.29791 0.27871 1.00000
S17 S 0.10038 0.49664 0.25868 1.00000
S18 S 0.09782 0.98087 0.78786 1.00000
S19 S 0.76684 0.16447 0.96895 1.00000
S20 S 0.75886 0.68818 0.45560 1.00000
S21 S 0.13137 0.14729 0.95196 1.00000
S22 S 0.14455 0.66522 0.43313 1.00000
S23 S 0.89749 0.45932 0.77553 1.00000
S24 S 0.90269 0.96531 0.26643 1.00000
S25 S 0.23196 0.78253 0.08374 1.00000
S26 S 0.23478 0.27552 0.59191 1.00000
S27 S 0.86608 0.80072 0.10204 1.00000
S28 S 0.86710 0.29072 0.60696 1.00000
