Navigation

HEAS Data Platform · Materials Science Database

Cu3TeRh2

Alexandria ALEX

Alex-ID: agm072096906 · Space group: P6/mmm (#191)

Basic Information

Formula
Cu3TeRh2
Alex-ID
agm072096906
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
93.12
ų
Cell a
4.9286
Å
Cell b
4.9286
Å
Cell c
4.4264
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3TeRh2
Cu
3.00 · 50.0%
Te
1.00 · 16.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2967
eV/atom
Formation energy
0.1710
eV/atom
Corrected total energy
-29.2984
eV
Raw total energy
-29.2984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2196
Total magnetisation
0.5430
μB

Additional Information

Prototype ID

AB2C3_4895_spg12

Decomposition

Te8Rh9 Cu Rh

Computed at

2025-04-13 18:54:16

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: agm072096906).

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 agm072096906
data_agm072096906
_cell_length_a     4.92863
_cell_length_b     4.92863
_cell_length_c     4.42640
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       93.11788
_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 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33333 0.66667 0.00000 1.00000
  Rh2 Rh 0.66667 0.33333 0.00000 1.00000
Get direct link