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TmGa2Co

Alexandria ALEX

Alex-ID: agm014770970 · Space group: Pnma (#62)

Basic Information

Formula
TmGa2Co
Alex-ID
agm014770970
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
272.82
ų
Cell a
4.2676
Å
Cell b
6.3351
Å
Cell c
10.0911
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmGa2Co
Tm
4.00 · 25.0%
Ga
8.00 · 50.0%
Co
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.5067
eV/atom
Corrected total energy
-78.7227
eV
Raw total energy
-78.7227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
11.7138
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

ABC2_187_spg62

Decomposition

TmGa2Co

Computed at

2025-01-22 09:57:40

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: agm014770970).

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 agm014770970
data_agm014770970
_cell_length_a     4.26757
_cell_length_b     6.33515
_cell_length_c     10.09113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.82068
_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 0.25000 0.24471 0.35438 1.00000
  Tm2 Tm 0.25000 0.74471 0.14562 1.00000
  Tm3 Tm 0.75000 0.75529 0.64562 1.00000
  Tm4 Tm 0.75000 0.25529 0.85438 1.00000
  Ga1 Ga 0.25000 0.23599 0.05960 1.00000
  Ga2 Ga 0.75000 0.76401 0.94040 1.00000
  Ga3 Ga 0.25000 0.73599 0.44040 1.00000
  Ga4 Ga 0.75000 0.26401 0.55960 1.00000
  Ga5 Ga 0.25000 0.58913 0.82822 1.00000
  Ga6 Ga 0.75000 0.91087 0.32822 1.00000
  Ga7 Ga 0.25000 0.08913 0.67178 1.00000
  Ga8 Ga 0.75000 0.41087 0.17178 1.00000
  Co1 Co 0.75000 0.53783 0.39946 1.00000
  Co2 Co 0.25000 0.46217 0.60054 1.00000
  Co3 Co 0.75000 0.03783 0.10054 1.00000
  Co4 Co 0.25000 0.96217 0.89946 1.00000
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