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TeRh2

Alexandria ALEX

Alex-ID: agm005471387 · Space group: Cmcm (#63)

Basic Information

Formula
TeRh2
Alex-ID
agm005471387
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
106.81
ų
Cell a
4.9463
Å
Cell b
4.9463
Å
Cell c
4.5528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeRh2
Te
2.00 · 33.3%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1448
eV/atom
Formation energy
-0.1066
eV/atom
Corrected total energy
-36.3286
eV
Raw total energy
-36.3286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
4.1355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_310_spg63

Decomposition

Te8Rh9 Rh

Computed at

2023-03-21 18:38:09.243655

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: agm005471387).

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 agm005471387
data_agm005471387
_cell_length_a     4.94628
_cell_length_b     4.94628
_cell_length_c     4.55284
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.48102
_cell_volume       106.81167
_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 0.24961 0.24961 0.25000 1.00000
  Te2 Te 0.75039 0.75039 0.75000 1.00000
  Rh1 Rh 0.81698 0.44902 0.25000 1.00000
  Rh2 Rh 0.18302 0.55098 0.75000 1.00000
  Rh3 Rh 0.44902 0.81698 0.25000 1.00000
  Rh4 Rh 0.55098 0.18302 0.75000 1.00000
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