Navigation

HEAS Data Platform · Materials Science Database

Tm6Ga2Rh

Alexandria ALEX

Alex-ID: agm005804202 · Space group: Immm (#71)

Basic Information

Formula
Tm6Ga2Rh
Alex-ID
agm005804202
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
439.59
ų
Cell a
8.2973
Å
Cell b
8.2973
Å
Cell c
8.2973
Å
α angle
109.75
°
β angle
110.36
°
γ angle
108.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Ga2Rh
Tm
12.00 · 66.7%
Ga
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.4866
eV/atom
Corrected total energy
-89.2379
eV
Raw total energy
-89.2379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
12.8740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Tm3Rh Tm3Ga2

Computed at

2023-07-07 04:58:36.761183

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: agm005804202).

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 agm005804202
data_agm005804202
_cell_length_a     8.29734
_cell_length_b     8.29734
_cell_length_c     8.29734
_cell_angle_alpha  109.74586
_cell_angle_beta   110.36366
_cell_angle_gamma  108.31094
_cell_volume       439.59079
_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 0.57478 0.74765 0.82713 1.00000
  Tm2 Tm 0.42522 0.25235 0.17287 1.00000
  Tm3 Tm 0.07948 0.25235 0.82713 1.00000
  Tm4 Tm 0.92052 0.74765 0.17287 1.00000
  Tm5 Tm 0.81154 0.73422 0.54576 1.00000
  Tm6 Tm 0.18846 0.26578 0.45424 1.00000
  Tm7 Tm 0.18846 0.73422 0.92269 1.00000
  Tm8 Tm 0.81154 0.26578 0.07731 1.00000
  Tm9 Tm 0.71525 0.38700 0.67175 1.00000
  Tm10 Tm 0.28475 0.61300 0.32825 1.00000
  Tm11 Tm 0.28475 0.95650 0.67175 1.00000
  Tm12 Tm 0.71525 0.04350 0.32825 1.00000
  Ga1 Ga 0.50000 0.37096 0.87096 1.00000
  Ga2 Ga 0.50000 0.62904 0.12904 1.00000
  Ga3 Ga 0.64164 1.00000 0.64164 1.00000
  Ga4 Ga 0.35836 0.00000 0.35836 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link