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CuTe8PdRh4

Alexandria ALEX

Alex-ID: agm061168445 · Space group: F-43m (#216)

Basic Information

Formula
CuTe8PdRh4
Alex-ID
agm061168445
Elements
4
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
344.85
ų
Cell a
7.8714
Å
Cell b
7.8714
Å
Cell c
7.8714
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTe8PdRh4
Cu
1.00 · 7.1%
Te
8.00 · 57.1%
Pd
1.00 · 7.1%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.3776
eV/atom
Corrected total energy
-69.1785
eV
Raw total energy
-69.1785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_591_spg216

Decomposition

Te4PdRh2 Cu Te2Rh

Computed at

2024-12-03 01:56:40

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: agm061168445).

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 agm061168445
data_agm061168445
_cell_length_a     7.87137
_cell_length_b     7.87137
_cell_length_c     7.87137
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       344.85444
_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
  Cu1 Cu 0.25000 0.25000 0.25000 1.00000
  Te1 Te 0.84483 0.38506 0.38506 1.00000
  Te2 Te 0.38506 0.38506 0.38506 1.00000
  Te3 Te 0.38506 0.38506 0.84483 1.00000
  Te4 Te 0.38506 0.84483 0.38506 1.00000
  Te5 Te 0.40882 0.86373 0.86373 1.00000
  Te6 Te 0.86373 0.86373 0.86373 1.00000
  Te7 Te 0.86373 0.86373 0.40882 1.00000
  Te8 Te 0.86373 0.40882 0.86373 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.12571 0.62476 0.62476 1.00000
  Rh2 Rh 0.62476 0.62476 0.62476 1.00000
  Rh3 Rh 0.62476 0.62476 0.12571 1.00000
  Rh4 Rh 0.62476 0.12571 0.62476 1.00000
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