Te2H6Pd3Au
Alexandria ALEXAlex-ID: agm070955643 · Space group: P4_332 (#212)
Basic Information
Formula
Te2H6Pd3Au
Alex-ID
agm070955643
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
996.94
ų
Cell a
9.9898
Å
Cell b
9.9898
Å
Cell c
9.9898
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Te2H6Pd3Au
Te
8.00 · 16.7%
H
24.00 · 50.0%
Pd
12.00 · 25.0%
Au
4.00 · 8.3%
Energy & Stability
Energy above hull
0.2550
eV/atom
Formation energy
0.0777
eV/atom
Corrected total energy
-174.5789
eV
Raw total energy
-174.5789
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3437
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_638_spg212
Decomposition
H6Au Te2Pd3
Computed at
2024-08-06 21:58:48.241941
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: agm070955643).
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 agm070955643
data_agm070955643
_cell_length_a 9.98979
_cell_length_b 9.98979
_cell_length_c 9.98979
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 996.93902
_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
Te1 Te 0.97977 0.97977 0.97977 1.00000
Te2 Te 0.52023 0.02023 0.47977 1.00000
Te3 Te 0.02023 0.47977 0.52023 1.00000
Te4 Te 0.47977 0.52023 0.02023 1.00000
Te5 Te 0.22977 0.72977 0.77023 1.00000
Te6 Te 0.27023 0.27023 0.27023 1.00000
Te7 Te 0.72977 0.77023 0.22977 1.00000
Te8 Te 0.77023 0.22977 0.72977 1.00000
H1 H 0.93329 0.82313 0.72325 1.00000
H2 H 0.56671 0.17687 0.22325 1.00000
H3 H 0.06671 0.32313 0.77675 1.00000
H4 H 0.43329 0.67687 0.27675 1.00000
H5 H 0.72325 0.93329 0.82313 1.00000
H6 H 0.22325 0.56671 0.17687 1.00000
H7 H 0.77675 0.06671 0.32313 1.00000
H8 H 0.27675 0.43329 0.67687 1.00000
H9 H 0.82313 0.72325 0.93329 1.00000
H10 H 0.17687 0.22325 0.56671 1.00000
H11 H 0.32313 0.77675 0.06671 1.00000
H12 H 0.67687 0.27675 0.43329 1.00000
H13 H 0.07313 0.68329 0.02675 1.00000
H14 H 0.42687 0.31671 0.52675 1.00000
H15 H 0.57313 0.81671 0.97325 1.00000
H16 H 0.92687 0.18329 0.47325 1.00000
H17 H 0.18329 0.47325 0.92687 1.00000
H18 H 0.81671 0.97325 0.57313 1.00000
H19 H 0.31671 0.52675 0.42687 1.00000
H20 H 0.68329 0.02675 0.07313 1.00000
H21 H 0.97325 0.57313 0.81671 1.00000
H22 H 0.47325 0.92687 0.18329 1.00000
H23 H 0.02675 0.07313 0.68329 1.00000
H24 H 0.52675 0.42687 0.31671 1.00000
Pd1 Pd 0.62500 0.01321 0.23679 1.00000
Pd2 Pd 0.87500 0.98679 0.73679 1.00000
Pd3 Pd 0.37500 0.51321 0.26321 1.00000
Pd4 Pd 0.12500 0.48679 0.76321 1.00000
Pd5 Pd 0.23679 0.62500 0.01321 1.00000
Pd6 Pd 0.73679 0.87500 0.98679 1.00000
Pd7 Pd 0.26321 0.37500 0.51321 1.00000
Pd8 Pd 0.76321 0.12500 0.48679 1.00000
Pd9 Pd 0.01321 0.23679 0.62500 1.00000
Pd10 Pd 0.98679 0.73679 0.87500 1.00000
Pd11 Pd 0.51321 0.26321 0.37500 1.00000
Pd12 Pd 0.48679 0.76321 0.12500 1.00000
Au1 Au 0.12500 0.12500 0.12500 1.00000
Au2 Au 0.37500 0.87500 0.62500 1.00000
Au3 Au 0.87500 0.62500 0.37500 1.00000
Au4 Au 0.62500 0.37500 0.87500 1.00000
