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TeHPd

Alexandria ALEX

Alex-ID: agm005684548 · Space group: P1 (#1)

Basic Information

Formula
TeHPd
Alex-ID
agm005684548
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
135.68
ų
Cell a
4.0282
Å
Cell b
4.0225
Å
Cell c
9.8748
Å
α angle
101.15
°
β angle
89.48
°
γ angle
119.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeHPd
Te
2.00 · 33.3%
H
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.1844
eV/atom
Corrected total energy
-24.2552
eV
Raw total energy
-24.2552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0390
eV
DOS at Fermi level
3.1220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10909_spg1

Decomposition

TeH6Pd Te2Pd Te2Pd3

Computed at

2023-06-17 16:38:01.490804

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: agm005684548).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005684548
data_agm005684548
_cell_length_a     4.02825
_cell_length_b     4.02249
_cell_length_c     9.87477
_cell_angle_alpha  101.15376
_cell_angle_beta   89.47650
_cell_angle_gamma  119.68200
_cell_volume       135.67919
_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 0.03211 0.91702 0.46534 1.00000
  Te2 Te 0.81245 0.50431 0.87632 1.00000
  H1 H 0.22625 0.32378 0.20233 1.00000
  H2 H 0.32747 0.40058 0.14119 1.00000
  Pd1 Pd 0.40286 0.66214 0.59340 1.00000
  Pd2 Pd 0.11269 0.09470 0.75350 1.00000
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