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TmGaFe

Alexandria ALEX

Alex-ID: agm005697024 · Space group: Imma (#74)

Basic Information

Formula
TmGaFe
Alex-ID
agm005697024
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
102.37
ų
Cell a
5.2143
Å
Cell b
5.2244
Å
Cell c
5.2243
Å
α angle
62.31
°
β angle
60.06
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmGaFe
Tm
2.00 · 33.3%
Ga
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.3764
eV/atom
Corrected total energy
-34.1857
eV
Raw total energy
-34.1857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
4.7001
Total magnetisation
3.1198
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

TmGa TmGaFe2

Computed at

2023-06-17 07:32:50.649992

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: agm005697024).

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 agm005697024
data_agm005697024
_cell_length_a     5.21427
_cell_length_b     5.22435
_cell_length_c     5.22435
_cell_angle_alpha  62.30795
_cell_angle_beta   60.06381
_cell_angle_gamma  60.06380
_cell_volume       102.37237
_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 0.88571 0.36429 0.36429 1.00000
  Tm2 Tm 0.11429 0.63571 0.63571 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
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