La12Mg3(AlS7)4
Alexandria ALEXAlex-ID: agm016844124 · Space group: P1 (#1)
Basic Information
Formula
La12Mg3(AlS7)4
Alex-ID
agm016844124
Elements
4
Sites
47
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,094.59
ų
Cell a
10.3198
Å
Cell b
11.9026
Å
Cell c
11.9059
Å
α angle
59.79
°
β angle
64.33
°
γ angle
64.31
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La12Mg3(AlS7)4
La
12.00 · 25.5%
Mg
3.00 · 6.4%
Al
4.00 · 8.5%
S
28.00 · 59.6%
Energy & Stability
Energy above hull
0.0342
eV/atom
Formation energy
-2.2121
eV/atom
Corrected total energy
-298.4339
eV
Raw total energy
-279.8571
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
20.8168
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C12D28_0_spg1
Decomposition
La9Al5S21 Mg(AlS2)2 LaS2 La3MgAlS7
Computed at
2024-12-08 17:14:38
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: agm016844124).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm016844124
data_agm016844124
_cell_length_a 10.31975
_cell_length_b 11.90255
_cell_length_c 11.90585
_cell_angle_alpha 59.79072
_cell_angle_beta 64.32614
_cell_angle_gamma 64.31388
_cell_volume 1094.59325
_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
La1 La 0.76184 0.06785 0.79638 1.00000
La2 La 0.76483 0.56338 0.30484 1.00000
La3 La 0.86955 0.81154 0.55587 1.00000
La4 La 0.86296 0.32402 0.04985 1.00000
La5 La 0.37267 0.01650 0.74636 1.00000
La6 La 0.36825 0.51155 0.25213 1.00000
La7 La 0.23738 0.94784 0.18731 1.00000
La8 La 0.23522 0.45231 0.67921 1.00000
La9 La 0.13251 0.20429 0.42866 1.00000
La10 La 0.13447 0.69297 0.93463 1.00000
La11 La 0.62812 0.99884 0.24036 1.00000
La12 La 0.63238 0.50410 0.72933 1.00000
Mg1 Mg 0.99976 0.26651 0.73313 1.00000
Mg2 Mg 0.00037 0.73294 0.26727 1.00000
Mg3 Mg 0.99940 0.99942 0.00091 1.00000
Al1 Al 0.33673 0.34021 0.99046 1.00000
Al2 Al 0.32988 0.84216 0.49379 1.00000
Al3 Al 0.66511 0.75743 0.91113 1.00000
Al4 Al 0.66819 0.25619 0.40878 1.00000
S1 S 0.33247 0.65352 0.67968 1.00000
S2 S 0.33430 0.15387 0.17947 1.00000
S3 S 0.66347 0.57192 0.10020 1.00000
S4 S 0.66970 0.06710 0.59411 1.00000
S5 S 0.41904 0.48818 0.99086 1.00000
S6 S 0.41050 0.99035 0.49518 1.00000
S7 S 0.48243 0.30028 0.80076 1.00000
S8 S 0.48225 0.79856 0.30619 1.00000
S9 S 0.10565 0.45246 0.95801 1.00000
S10 S 0.10022 0.95854 0.46032 1.00000
S11 S 0.58481 0.75633 0.76222 1.00000
S12 S 0.58665 0.25547 0.26058 1.00000
S13 S 0.51607 0.94718 0.95117 1.00000
S14 S 0.51849 0.44457 0.45124 1.00000
S15 S 0.89605 0.78966 0.79804 1.00000
S16 S 0.89792 0.29073 0.29313 1.00000
S17 S 0.08866 0.50590 0.24658 1.00000
S18 S 0.08433 0.00595 0.76001 1.00000
S19 S 0.76497 0.19849 0.95082 1.00000
S20 S 0.75367 0.70848 0.45099 1.00000
S21 S 0.14877 0.16634 0.91894 1.00000
S22 S 0.15981 0.67297 0.41472 1.00000
S23 S 0.91019 0.49357 0.75216 1.00000
S24 S 0.91571 0.98826 0.24633 1.00000
S25 S 0.23468 0.79618 0.05392 1.00000
S26 S 0.24600 0.29198 0.55151 1.00000
S27 S 0.84960 0.82839 0.08770 1.00000
S28 S 0.84396 0.32545 0.58405 1.00000
