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TmGa5Rh6

Alexandria ALEX

Alex-ID: agm062965537 · Space group: Immm (#71)

Basic Information

Formula
TmGa5Rh6
Alex-ID
agm062965537
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
177.09
ų
Cell a
7.5333
Å
Cell b
7.5333
Å
Cell c
7.5333
Å
α angle
146.24
°
β angle
131.18
°
γ angle
60.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmGa5Rh6
Tm
1.00 · 8.3%
Ga
5.00 · 41.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.7622
eV/atom
Corrected total energy
-72.8734
eV
Raw total energy
-72.8734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0582
eV
DOS at Fermi level
4.1469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TmGa3Rh4 GaRh

Computed at

2024-09-13 15:37:55.256438

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: agm062965537).

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 agm062965537
data_agm062965537
_cell_length_a     7.53331
_cell_length_b     7.53331
_cell_length_c     7.53331
_cell_angle_alpha  146.24234
_cell_angle_beta   131.18332
_cell_angle_gamma  60.66825
_cell_volume       177.09062
_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
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.66145 0.66145 0.00000 1.00000
  Ga2 Ga 0.83046 0.33046 0.50000 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Ga4 Ga 0.16954 0.66954 0.50000 1.00000
  Ga5 Ga 0.33855 0.33855 0.00000 1.00000
  Rh1 Rh 0.06758 0.82698 0.24060 1.00000
  Rh2 Rh 0.58638 0.82698 0.75940 1.00000
  Rh3 Rh 0.23000 0.50000 0.73000 1.00000
  Rh4 Rh 0.77000 0.50000 0.27000 1.00000
  Rh5 Rh 0.41362 0.17302 0.24060 1.00000
  Rh6 Rh 0.93242 0.17302 0.75940 1.00000
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