Navigation

HEAS Data Platform · Materials Science Database

Tm3Ga8Ru3

Alexandria ALEX

Alex-ID: agm008296602 · Space group: Immm (#71)

Basic Information

Formula
Tm3Ga8Ru3
Alex-ID
agm008296602
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
253.05
ų
Cell a
8.1863
Å
Cell b
8.1863
Å
Cell c
4.1748
Å
α angle
75.19
°
β angle
75.19
°
γ angle
99.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ga8Ru3
Tm
3.00 · 21.4%
Ga
8.00 · 57.1%
Ru
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.5284
eV/atom
Corrected total energy
-72.8736
eV
Raw total energy
-72.8736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_114_spg12

Decomposition

TmGa3Ru Tm2Ga3Ru Tm2Ga4Ru3

Computed at

2024-03-04 22:16:43.536921

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: agm008296602).

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 agm008296602
data_agm008296602
_cell_length_a     8.18635
_cell_length_b     8.18635
_cell_length_c     4.17475
_cell_angle_alpha  75.18924
_cell_angle_beta   75.18924
_cell_angle_gamma  99.80361
_cell_volume       253.04892
_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 0.50000 0.50000 1.00000
  Tm2 Tm 0.16231 0.83769 0.50000 1.00000
  Tm3 Tm 0.83769 0.16231 0.50000 1.00000
  Ga1 Ga 0.09496 0.33510 0.78396 1.00000
  Ga2 Ga 0.90504 0.66490 0.21604 1.00000
  Ga3 Ga 0.66490 0.90504 0.21604 1.00000
  Ga4 Ga 0.33510 0.09496 0.78396 1.00000
  Ga5 Ga 0.80462 0.46083 0.86858 1.00000
  Ga6 Ga 0.19538 0.53917 0.13142 1.00000
  Ga7 Ga 0.53917 0.19538 0.13142 1.00000
  Ga8 Ga 0.46083 0.80462 0.86858 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.76992 0.76992 0.73106 1.00000
  Ru3 Ru 0.23008 0.23008 0.26894 1.00000
Get direct link