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Tm2Ga2Rh3

Alexandria ALEX

Alex-ID: agm009707449 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Ga2Rh3
Alex-ID
agm009707449
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.56
ų
Cell a
5.7615
Å
Cell b
5.7615
Å
Cell c
7.1322
Å
α angle
68.40
°
β angle
68.40
°
γ angle
35.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ga2Rh3
Tm
2.00 · 28.6%
Ga
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.8300
eV/atom
Corrected total energy
-42.8662
eV
Raw total energy
-42.8661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_240_spg2

Decomposition

TmGaRh2 TmGaRh

Computed at

2024-03-25 16:13:34.629108

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: agm009707449).

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 agm009707449
data_agm009707449
_cell_length_a     5.76149
_cell_length_b     5.76149
_cell_length_c     7.13225
_cell_angle_alpha  68.40458
_cell_angle_beta   68.40458
_cell_angle_gamma  35.41932
_cell_volume       126.55714
_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 0.10445 0.10445 0.23749 1.00000
  Tm2 Tm 0.89555 0.89555 0.76251 1.00000
  Ga1 Ga 0.16628 0.16628 0.77092 1.00000
  Ga2 Ga 0.83372 0.83372 0.22908 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.37801 0.37801 0.45398 1.00000
  Rh3 Rh 0.62199 0.62199 0.54602 1.00000
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