Nd12Mg3(AlS7)4
Alexandria ALEXAlex-ID: agm016972916 · Space group: P1 (#1)
Basic Information
Formula
Nd12Mg3(AlS7)4
Alex-ID
agm016972916
Elements
4
Sites
47
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,053.92
ų
Cell a
10.1429
Å
Cell b
11.8268
Å
Cell c
11.7416
Å
α angle
120.23
°
β angle
115.60
°
γ angle
89.99
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd12Mg3(AlS7)4
Nd
12.00 · 25.5%
Mg
3.00 · 6.4%
Al
4.00 · 8.5%
S
28.00 · 59.6%
Energy & Stability
Energy above hull
0.0355
eV/atom
Formation energy
-2.1089
eV/atom
Corrected total energy
-291.7202
eV
Raw total energy
-273.1433
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
19.6631
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C12D28_0_spg1
Decomposition
Nd3MgAlS7 Nd10S19 Nd9Al5S21 MgS
Computed at
2024-12-08 16:29:09
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: agm016972916).
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 agm016972916
data_agm016972916
_cell_length_a 10.14289
_cell_length_b 11.82676
_cell_length_c 11.74157
_cell_angle_alpha 120.23454
_cell_angle_beta 115.59531
_cell_angle_gamma 89.98824
_cell_volume 1053.92486
_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
Nd1 Nd 0.23593 0.79342 0.86122 1.00000
Nd2 Nd 0.23286 0.30315 0.86562 1.00000
Nd3 Nd 0.13295 0.55569 0.36799 1.00000
Nd4 Nd 0.14017 0.04866 0.37431 1.00000
Nd5 Nd 0.62715 0.74647 0.76559 1.00000
Nd6 Nd 0.63093 0.25237 0.76555 1.00000
Nd7 Nd 0.76466 0.18838 0.13757 1.00000
Nd8 Nd 0.76713 0.67862 0.13415 1.00000
Nd9 Nd 0.86483 0.42628 0.63250 1.00000
Nd10 Nd 0.86327 0.93466 0.62751 1.00000
Nd11 Nd 0.37222 0.23908 0.23717 1.00000
Nd12 Nd 0.36786 0.72646 0.23120 1.00000
Mg1 Mg 0.00034 0.73584 0.99958 1.00000
Mg2 Mg 0.99954 0.26952 0.00034 1.00000
Mg3 Mg 0.00062 0.00382 0.00026 1.00000
Al1 Al 0.66302 0.98903 0.33002 1.00000
Al2 Al 0.67032 0.49321 0.33663 1.00000
Al3 Al 0.33521 0.91036 0.66901 1.00000
Al4 Al 0.33149 0.40755 0.66438 1.00000
S1 S 0.66777 0.67967 0.33412 1.00000
S2 S 0.66545 0.17848 0.33246 1.00000
S3 S 0.33652 0.09998 0.67256 1.00000
S4 S 0.33034 0.59344 0.66071 1.00000
S5 S 0.57787 0.98877 0.47911 1.00000
S6 S 0.58725 0.49319 0.48681 1.00000
S7 S 0.51692 0.79598 0.09741 1.00000
S8 S 0.51690 0.30291 0.10169 1.00000
S9 S 0.89760 0.95657 0.41254 1.00000
S10 S 0.90319 0.45960 0.42206 1.00000
S11 S 0.41842 0.75991 0.51852 1.00000
S12 S 0.41586 0.25780 0.51497 1.00000
S13 S 0.48461 0.95066 0.90207 1.00000
S14 S 0.48190 0.45059 0.89870 1.00000
S15 S 0.10074 0.79470 0.58541 1.00000
S16 S 0.09855 0.28907 0.58045 1.00000
S17 S 0.90695 0.24704 0.74838 1.00000
S18 S 0.91174 0.76214 0.76213 1.00000
S19 S 0.23896 0.95436 0.14899 1.00000
S20 S 0.25030 0.45382 0.15940 1.00000
S21 S 0.85158 0.92486 0.08949 1.00000
S22 S 0.84021 0.41965 0.09192 1.00000
S23 S 0.09377 0.75585 0.24910 1.00000
S24 S 0.08818 0.25223 0.23850 1.00000
S25 S 0.76097 0.05764 0.84999 1.00000
S26 S 0.75101 0.55398 0.84417 1.00000
S27 S 0.15054 0.08968 0.91219 1.00000
S28 S 0.15540 0.58410 0.90555 1.00000
