La8Sb14Pt17
Alexandria ALEXAlex-ID: agm005287978 · Space group: I4cm (#108)
Basic Information
Formula
La8Sb14Pt17
Alex-ID
agm005287978
Elements
3
Sites
78
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
1,767.01
ų
Cell a
14.1189
Å
Cell b
14.1189
Å
Cell c
14.1189
Å
α angle
126.30
°
β angle
126.30
°
γ angle
79.39
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La8Sb14Pt17
La
16.00 · 20.5%
Sb
28.00 · 35.9%
Pt
34.00 · 43.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.9040
eV/atom
Corrected total energy
-471.7735
eV
Raw total energy
-471.7735
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.6476
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A8B14C17_0_spg108
Decomposition
La8Sb14Pt17
Computed at
2023-02-01 18:15:28.477095
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: agm005287978).
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 agm005287978
data_agm005287978
_cell_length_a 14.11889
_cell_length_b 14.11889
_cell_length_c 14.11889
_cell_angle_alpha 126.30046
_cell_angle_beta 126.30046
_cell_angle_gamma 79.39487
_cell_volume 1767.01045
_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 0.93149 0.43149 0.00267 1.00000
La2 La 0.42882 0.92882 0.99733 1.00000
La3 La 0.43149 0.42882 0.50000 1.00000
La4 La 0.92882 0.93149 0.50000 1.00000
La5 La 0.17671 0.17671 0.00000 1.00000
La6 La 0.67671 0.67671 0.00000 1.00000
La7 La 0.17098 0.67098 0.50000 1.00000
La8 La 0.67098 0.17098 0.50000 1.00000
La9 La 0.67199 0.43963 0.26529 1.00000
La10 La 0.17433 0.40670 0.73471 1.00000
La11 La 0.43963 0.17433 0.76763 1.00000
La12 La 0.67433 0.93963 0.76764 1.00000
La13 La 0.40670 0.67199 0.23237 1.00000
La14 La 0.17199 0.90670 0.23236 1.00000
La15 La 0.90670 0.67433 0.73471 1.00000
La16 La 0.93963 0.17199 0.26529 1.00000
Sb1 Sb 0.24684 0.49187 0.26290 1.00000
Sb2 Sb 0.22897 0.98394 0.73710 1.00000
Sb3 Sb 0.49187 0.22897 0.24503 1.00000
Sb4 Sb 0.72897 0.99187 0.24503 1.00000
Sb5 Sb 0.98394 0.24684 0.75497 1.00000
Sb6 Sb 0.74684 0.48394 0.75497 1.00000
Sb7 Sb 0.48394 0.72897 0.73711 1.00000
Sb8 Sb 0.99187 0.74684 0.26289 1.00000
Sb9 Sb 0.17872 0.20065 0.27417 1.00000
Sb10 Sb 0.92647 0.90454 0.72583 1.00000
Sb11 Sb 0.20065 0.92647 0.02193 1.00000
Sb12 Sb 0.42647 0.70064 0.02193 1.00000
Sb13 Sb 0.90454 0.17872 0.97807 1.00000
Sb14 Sb 0.67872 0.40454 0.97807 1.00000
Sb15 Sb 0.40454 0.42647 0.72583 1.00000
Sb16 Sb 0.70064 0.67872 0.27417 1.00000
Sb17 Sb 0.37631 0.37631 0.00000 1.00000
Sb18 Sb 0.87631 0.87631 0.00000 1.00000
Sb19 Sb 0.13557 0.63557 0.69477 1.00000
Sb20 Sb 0.94081 0.44081 0.30523 1.00000
Sb21 Sb 0.63557 0.94081 0.50000 1.00000
Sb22 Sb 0.44081 0.13557 0.50000 1.00000
Sb23 Sb 0.40215 0.90215 0.50000 1.00000
Sb24 Sb 0.90215 0.40215 0.50000 1.00000
Sb25 Sb 0.07795 0.57795 0.94455 1.00000
Sb26 Sb 0.63340 0.13340 0.05545 1.00000
Sb27 Sb 0.57795 0.63340 0.50000 1.00000
Sb28 Sb 0.13340 0.07795 0.50000 1.00000
Pt1 Pt 0.37169 0.13909 0.27227 1.00000
Pt2 Pt 0.86682 0.09942 0.72773 1.00000
Pt3 Pt 0.13909 0.86682 0.76740 1.00000
Pt4 Pt 0.36682 0.63909 0.76740 1.00000
Pt5 Pt 0.09942 0.37169 0.23260 1.00000
Pt6 Pt 0.87169 0.59942 0.23260 1.00000
Pt7 Pt 0.59942 0.36682 0.72773 1.00000
Pt8 Pt 0.63909 0.87169 0.27227 1.00000
Pt9 Pt 0.88455 0.38455 0.66744 1.00000
Pt10 Pt 0.71711 0.21711 0.33256 1.00000
Pt11 Pt 0.38455 0.71711 0.50000 1.00000
Pt12 Pt 0.21711 0.88455 0.50000 1.00000
Pt13 Pt 0.66172 0.16172 0.74118 1.00000
Pt14 Pt 0.42054 0.92054 0.25882 1.00000
Pt15 Pt 0.16172 0.42054 0.50000 1.00000
Pt16 Pt 0.92054 0.66172 0.50000 1.00000
Pt17 Pt 0.21072 0.71072 0.96881 1.00000
Pt18 Pt 0.74191 0.24191 0.03119 1.00000
Pt19 Pt 0.71072 0.74191 0.50000 1.00000
Pt20 Pt 0.24191 0.21072 0.50000 1.00000
Pt21 Pt 0.42733 0.41379 0.23807 1.00000
Pt22 Pt 0.17572 0.18926 0.76193 1.00000
Pt23 Pt 0.41379 0.17572 0.98646 1.00000
Pt24 Pt 0.67572 0.91379 0.98646 1.00000
Pt25 Pt 0.18926 0.42733 0.01354 1.00000
Pt26 Pt 0.92733 0.68926 0.01354 1.00000
Pt27 Pt 0.68926 0.67572 0.76193 1.00000
Pt28 Pt 0.91379 0.92733 0.23807 1.00000
Pt29 Pt 0.44598 0.94598 0.78392 1.00000
Pt30 Pt 0.16207 0.66207 0.21608 1.00000
Pt31 Pt 0.94598 0.16207 0.50000 1.00000
Pt32 Pt 0.66207 0.44598 0.50000 1.00000
Pt33 Pt 0.00075 0.00075 0.00000 1.00000
Pt34 Pt 0.50075 0.50075 0.00000 1.00000
