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Te3Rh2Br

Alexandria ALEX

Alex-ID: agm005691611 · Space group: C2/m (#12)

Basic Information

Formula
Te3Rh2Br
Alex-ID
agm005691611
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.49
ų
Cell a
3.8315
Å
Cell b
8.7137
Å
Cell c
10.0384
Å
α angle
82.37
°
β angle
79.00
°
γ angle
77.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3Rh2Br
Te
6.00 · 50.0%
Rh
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.3628
eV/atom
Corrected total energy
-55.9552
eV
Raw total energy
-55.9552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
4.5132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_986_spg12

Decomposition

TeRhBr Te2Rh

Computed at

2023-08-07 06:50:23.740798

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: agm005691611).

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 agm005691611
data_agm005691611
_cell_length_a     3.83148
_cell_length_b     8.71375
_cell_length_c     10.03837
_cell_angle_alpha  82.37315
_cell_angle_beta   78.99810
_cell_angle_gamma  77.29964
_cell_volume       319.49263
_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 0.05649 0.07104 0.81598 1.00000
  Te2 Te 0.94351 0.92896 0.18402 1.00000
  Te3 Te 0.69280 0.66815 0.94626 1.00000
  Te4 Te 0.30720 0.33185 0.05374 1.00000
  Te5 Te 0.80151 0.83625 0.56073 1.00000
  Te6 Te 0.19849 0.16375 0.43927 1.00000
  Rh1 Rh 0.87673 0.37068 0.87587 1.00000
  Rh2 Rh 0.12327 0.62932 0.12413 1.00000
  Rh3 Rh 0.62509 0.12130 0.62853 1.00000
  Rh4 Rh 0.37491 0.87870 0.37147 1.00000
  Br1 Br 0.44424 0.42375 0.68777 1.00000
  Br2 Br 0.55576 0.57625 0.31223 1.00000
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