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Tm8Ga4Fe

Alexandria ALEX

Alex-ID: agm097660296 · Space group: Pm (#6)

Basic Information

Formula
Tm8Ga4Fe
Alex-ID
agm097660296
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
316.87
ų
Cell a
4.5169
Å
Cell b
8.7325
Å
Cell c
8.8418
Å
α angle
114.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8Ga4Fe
Tm
8.00 · 61.5%
Ga
4.00 · 30.8%
Fe
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
-0.3153
eV/atom
Corrected total energy
-60.4510
eV
Raw total energy
-60.4510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0429
eV
DOS at Fermi level
8.0066
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB4C8_640_spg1

Decomposition

Tm8Ga3Fe Tm3Ga2 TmFe2

Computed at

2025-06-15 07:07:25

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: agm097660296).

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 agm097660296
data_agm097660296
_cell_length_a     4.51695
_cell_length_b     8.73245
_cell_length_c     8.84178
_cell_angle_alpha  114.69157
_cell_angle_beta   89.99929
_cell_angle_gamma  89.99519
_cell_volume       316.86855
_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 0.19226 0.87833 0.17393 1.00000
  Tm2 Tm 0.19237 0.28445 0.21427 1.00000
  Tm3 Tm 0.19234 0.41214 0.66721 1.00000
  Tm4 Tm 0.19233 0.72214 0.54029 1.00000
  Tm5 Tm 0.69231 0.12371 0.40992 1.00000
  Tm6 Tm 0.69236 0.61887 0.22394 1.00000
  Tm7 Tm 0.69225 0.72110 0.86500 1.00000
  Tm8 Tm 0.69230 0.19434 0.85512 1.00000
  Ga1 Ga 0.19224 0.97228 0.89715 1.00000
  Ga2 Ga 0.19245 0.49205 0.01253 1.00000
  Ga3 Ga 0.69249 0.48909 0.48394 1.00000
  Ga4 Ga 0.19247 0.05914 0.58441 1.00000
  Fe1 Fe 0.69183 0.03235 0.07231 1.00000
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