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Tm3Ga7Co2

Alexandria ALEX

Alex-ID: agm024401907 · Space group: R-3m (#166)

Basic Information

Formula
Tm3Ga7Co2
Alex-ID
agm024401907
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.46
ų
Cell a
8.8656
Å
Cell b
8.8656
Å
Cell c
8.8656
Å
α angle
35.45
°
β angle
35.45
°
γ angle
35.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ga7Co2
Tm
3.00 · 25.0%
Ga
7.00 · 58.3%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1123
eV/atom
Formation energy
-0.4427
eV/atom
Corrected total energy
-54.1802
eV
Raw total energy
-54.1802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0064
Total magnetisation
1.1270
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Tm2Ga5Co3 Tm2(Ga3Co)3 Tm3Ga5Co

Computed at

2025-05-15 21:20:12

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: agm024401907).

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 agm024401907
data_agm024401907
_cell_length_a     8.86564
_cell_length_b     8.86564
_cell_length_c     8.86564
_cell_angle_alpha  35.44990
_cell_angle_beta   35.44990
_cell_angle_gamma  35.44990
_cell_volume       209.46001
_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
  Tm2 Tm 0.14440 0.14440 0.14440 1.00000
  Tm3 Tm 0.85560 0.85560 0.85560 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.06736 0.58128 0.58128 1.00000
  Ga3 Ga 0.58128 0.58128 0.06736 1.00000
  Ga4 Ga 0.58128 0.06736 0.58128 1.00000
  Ga5 Ga 0.93264 0.41872 0.41872 1.00000
  Ga6 Ga 0.41872 0.93264 0.41872 1.00000
  Ga7 Ga 0.41872 0.41872 0.93264 1.00000
  Co1 Co 0.33696 0.33696 0.33696 1.00000
  Co2 Co 0.66304 0.66304 0.66304 1.00000
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