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Te8OsPd4

Alexandria ALEX

Alex-ID: agm098068148 · Space group: P-3m1 (#164)

Basic Information

Formula
Te8OsPd4
Alex-ID
agm098068148
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
319.68
ų
Cell a
5.5713
Å
Cell b
8.1398
Å
Cell c
8.1398
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te8OsPd4
Te
8.00 · 61.5%
Os
1.00 · 7.7%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-59.8530
eV
Raw total energy
-59.8530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
8.1239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_190_spg12

Decomposition

Te2Pd Os

Computed at

2025-06-18 02:00:27

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: agm098068148).

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 agm098068148
data_agm098068148
_cell_length_a     5.57130
_cell_length_b     8.13975
_cell_length_c     8.13976
_cell_angle_alpha  60.00002
_cell_angle_beta   89.99951
_cell_angle_gamma  89.99843
_cell_volume       319.67606
_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 0.74029 0.16854 0.16853 1.00000
  Te2 Te 0.74034 0.66295 0.16851 1.00000
  Te3 Te 0.74516 0.66668 0.66668 1.00000
  Te4 Te 0.74032 0.16853 0.66294 1.00000
  Te5 Te 0.25969 0.83146 0.33705 1.00000
  Te6 Te 0.25483 0.33331 0.33334 1.00000
  Te7 Te 0.25965 0.33705 0.83147 1.00000
  Te8 Te 0.25971 0.83146 0.83147 1.00000
  Os1 Os 0.50000 1.00000 0.99999 1.00000
  Pd1 Pd 1.00000 1.00000 0.00002 1.00000
  Pd2 Pd 0.00001 0.50000 0.00001 1.00000
  Pd3 Pd 0.99999 0.50001 0.49999 1.00000
  Pd4 Pd 0.00001 0.99999 0.50000 1.00000
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