La12H5Pt3
Alexandria ALEXAlex-ID: agm001252182 · Space group: Ia-3d (#230)
Basic Information
Formula
La12H5Pt3
Alex-ID
agm001252182
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,029.41
ų
Cell a
13.8143
Å
Cell b
13.8143
Å
Cell c
13.8143
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La12H5Pt3
Pt
12.00 · 15.0%
H
20.00 · 25.0%
La
48.00 · 60.0%
Energy & Stability
Energy above hull
0.1231
eV/atom
Formation energy
-0.5383
eV/atom
Corrected total energy
-417.4294
eV
Raw total energy
-417.4294
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
95.2987
Total magnetisation
0.0015
μB
Additional Information
Prototype ID
A3B5C12_37_spg230
Decomposition
La7Pt3 LaH2 La
Computed at
2021-07-04 07:20:45.265531
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: agm001252182).
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 agm001252182
data_agm001252182
_cell_length_a 13.81435
_cell_length_b 13.81435
_cell_length_c 13.81435
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 2029.40675
_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
Pt1 Pt 0.75000 0.37500 0.12500 1.00000
Pt2 Pt 0.87500 0.75000 0.12500 1.00000
Pt3 Pt 0.37500 0.75000 0.62500 1.00000
Pt4 Pt 0.25000 0.12500 0.37500 1.00000
Pt5 Pt 0.87500 0.12500 0.25000 1.00000
Pt6 Pt 0.37500 0.62500 0.25000 1.00000
Pt7 Pt 0.62500 0.37500 0.75000 1.00000
Pt8 Pt 0.12500 0.87500 0.75000 1.00000
Pt9 Pt 0.75000 0.87500 0.62500 1.00000
Pt10 Pt 0.62500 0.25000 0.37500 1.00000
Pt11 Pt 0.12500 0.25000 0.87500 1.00000
Pt12 Pt 0.25000 0.62500 0.87500 1.00000
H1 H 0.12500 0.37500 0.25000 1.00000
H2 H 0.00000 0.50000 0.00000 1.00000
H3 H 0.00000 0.00000 0.00000 1.00000
H4 H 0.37500 0.25000 0.12500 1.00000
H5 H 0.50000 0.00000 0.50000 1.00000
H6 H 0.50000 0.50000 0.00000 1.00000
H7 H 0.12500 0.75000 0.37500 1.00000
H8 H 0.75000 0.12500 0.87500 1.00000
H9 H 0.75000 0.62500 0.37500 1.00000
H10 H 0.37500 0.12500 0.75000 1.00000
H11 H 0.62500 0.87500 0.25000 1.00000
H12 H 0.50000 0.50000 0.50000 1.00000
H13 H 0.50000 0.00000 0.00000 1.00000
H14 H 0.00000 0.00000 0.50000 1.00000
H15 H 0.25000 0.37500 0.62500 1.00000
H16 H 0.25000 0.87500 0.12500 1.00000
H17 H 0.00000 0.50000 0.50000 1.00000
H18 H 0.87500 0.25000 0.62500 1.00000
H19 H 0.62500 0.75000 0.87500 1.00000
H20 H 0.87500 0.62500 0.75000 1.00000
La1 La 0.71789 0.11810 0.02836 1.00000
La2 La 0.31047 0.52836 0.41026 1.00000
La3 La 0.97164 0.38190 0.28211 1.00000
La4 La 0.52836 0.21789 0.11810 1.00000
La5 La 0.59979 0.71789 0.68953 1.00000
La6 La 0.97164 0.58974 0.18953 1.00000
La7 La 0.31047 0.78211 0.40021 1.00000
La8 La 0.08974 0.90021 0.11810 1.00000
La9 La 0.58974 0.97164 0.68953 1.00000
La10 La 0.71789 0.59979 0.18953 1.00000
La11 La 0.78211 0.47164 0.38190 1.00000
La12 La 0.81047 0.91026 0.02836 1.00000
La13 La 0.11810 0.71789 0.52836 1.00000
La14 La 0.38190 0.41026 0.09979 1.00000
La15 La 0.09979 0.91026 0.38190 1.00000
La16 La 0.40021 0.11810 0.58974 1.00000
La17 La 0.09979 0.18953 0.21789 1.00000
La18 La 0.47164 0.68953 0.08974 1.00000
La19 La 0.81047 0.90021 0.28211 1.00000
La20 La 0.11810 0.40021 0.08974 1.00000
La21 La 0.38190 0.97164 0.78211 1.00000
La22 La 0.58974 0.61810 0.40021 1.00000
La23 La 0.91026 0.81047 0.52836 1.00000
La24 La 0.78211 0.31047 0.90021 1.00000
La25 La 0.41026 0.38190 0.59979 1.00000
La26 La 0.08974 0.18953 0.47164 1.00000
La27 La 0.21789 0.68953 0.09979 1.00000
La28 La 0.18953 0.09979 0.71789 1.00000
La29 La 0.61810 0.02836 0.21789 1.00000
La30 La 0.88190 0.59979 0.91026 1.00000
La31 La 0.52836 0.31047 0.91026 1.00000
La32 La 0.59979 0.88190 0.41026 1.00000
La33 La 0.90021 0.81047 0.78211 1.00000
La34 La 0.90021 0.08974 0.61810 1.00000
La35 La 0.88190 0.28211 0.47164 1.00000
La36 La 0.18953 0.08974 0.97164 1.00000
La37 La 0.61810 0.58974 0.90021 1.00000
La38 La 0.41026 0.02836 0.31047 1.00000
La39 La 0.28211 0.40021 0.81047 1.00000
La40 La 0.21789 0.52836 0.61810 1.00000
La41 La 0.91026 0.09979 0.88190 1.00000
La42 La 0.68953 0.21789 0.59979 1.00000
La43 La 0.47164 0.78211 0.88190 1.00000
La44 La 0.02836 0.41026 0.81047 1.00000
La45 La 0.40021 0.28211 0.31047 1.00000
La46 La 0.02836 0.61810 0.71789 1.00000
La47 La 0.68953 0.47164 0.58974 1.00000
La48 La 0.28211 0.88190 0.97164 1.00000
