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Te5Rh4

Alexandria ALEX

Alex-ID: agm005523918 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Te5Rh4
Alex-ID
agm005523918
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
388.84
ų
Cell a
7.6976
Å
Cell b
7.6976
Å
Cell c
7.5776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te5Rh4
Te
10.00 · 55.6%
Rh
8.00 · 44.4%

Energy & Stability

Energy above hull
0.4009
eV/atom
Formation energy
0.0146
eV/atom
Corrected total energy
-89.9650
eV
Raw total energy
-89.9650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
14.7833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_16_spg193

Decomposition

Te8Rh9 Te2Rh

Computed at

2023-08-13 13:57:44

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: agm005523918).

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 agm005523918
data_agm005523918
_cell_length_a     7.69757
_cell_length_b     7.69757
_cell_length_c     7.57758
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       388.83802
_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 0.00000 0.75567 0.25000 1.00000
  Te2 Te 0.24433 0.24433 0.25000 1.00000
  Te3 Te 0.75567 0.00000 0.25000 1.00000
  Te4 Te 0.00000 0.24433 0.75000 1.00000
  Te5 Te 0.75567 0.75567 0.75000 1.00000
  Te6 Te 0.24433 0.00000 0.75000 1.00000
  Te7 Te 0.66667 0.33333 0.00000 1.00000
  Te8 Te 0.33333 0.66667 0.50000 1.00000
  Te9 Te 0.33333 0.66667 0.00000 1.00000
  Te10 Te 0.66667 0.33333 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.42083 0.25000 1.00000
  Rh4 Rh 0.57917 0.57917 0.25000 1.00000
  Rh5 Rh 0.42083 0.00000 0.25000 1.00000
  Rh6 Rh 0.00000 0.57917 0.75000 1.00000
  Rh7 Rh 0.42083 0.42083 0.75000 1.00000
  Rh8 Rh 0.57917 0.00000 0.75000 1.00000
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