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Tm(GaRh2)2

Alexandria ALEX

Alex-ID: agm006012018 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm(GaRh2)2
Alex-ID
agm006012018
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.68
ų
Cell a
5.3173
Å
Cell b
5.3173
Å
Cell c
5.3173
Å
α angle
110.80
°
β angle
108.81
°
γ angle
108.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(GaRh2)2
Tm
1.00 · 14.3%
Rh
4.00 · 57.1%
Ga
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2522
eV/atom
Formation energy
-0.4800
eV/atom
Corrected total energy
-43.2958
eV
Raw total energy
-43.2958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

TmRh3 TmGa3Rh4 TmRh7

Computed at

2023-09-21 21:10:50

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: agm006012018).

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 agm006012018
data_agm006012018
_cell_length_a     5.31730
_cell_length_b     5.31730
_cell_length_c     5.31730
_cell_angle_alpha  110.79889
_cell_angle_beta   108.81150
_cell_angle_gamma  108.81149
_cell_volume       115.68476
_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 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
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