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Tm5Ga3

Alexandria ALEX

Alex-ID: agm007992805 · Space group: P4/ncc (#130)

Alexandria Database API

Basic Information

Formula
Tm5Ga3
Alex-ID
agm007992805
Elements
2
Sites
32
Space group
P4/ncc (#130)
Crystal system
tetragonal
Volume
788.51
ų
Cell a
7.5104
Å
Cell b
7.5104
Å
Cell c
13.9792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Ga3
Tm
20.00 · 62.5%
Ga
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.5019
eV/atom
Corrected total energy
-141.8419
eV
Raw total energy
-141.8419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3087
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B5_78_spg130

Decomposition

Tm3Ga2 Tm

Computed at

2024-12-05 05:04:51

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: agm007992805).

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 agm007992805
data_agm007992805
_cell_length_a     7.51036
_cell_length_b     7.51036
_cell_length_c     13.97924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       788.50546
_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 0.32200 0.34213 0.60249 1.00000
  Tm2 Tm 0.67800 0.34213 0.10249 1.00000
  Tm3 Tm 0.65787 0.32200 0.39751 1.00000
  Tm4 Tm 0.50000 0.00000 0.73495 1.00000
  Tm5 Tm 0.34213 0.67800 0.39751 1.00000
  Tm6 Tm 0.17800 0.15787 0.39751 1.00000
  Tm7 Tm 0.15787 0.82200 0.60249 1.00000
  Tm8 Tm 0.84213 0.17800 0.60249 1.00000
  Tm9 Tm 0.50000 0.00000 0.23495 1.00000
  Tm10 Tm 0.15787 0.17800 0.10249 1.00000
  Tm11 Tm 0.17800 0.84213 0.89751 1.00000
  Tm12 Tm 0.34213 0.32200 0.89751 1.00000
  Tm13 Tm 0.82200 0.84213 0.39751 1.00000
  Tm14 Tm 0.67800 0.65787 0.60249 1.00000
  Tm15 Tm 0.32200 0.65787 0.10249 1.00000
  Tm16 Tm 0.82200 0.15787 0.89751 1.00000
  Tm17 Tm 0.84213 0.82200 0.10249 1.00000
  Tm18 Tm 0.00000 0.50000 0.26505 1.00000
  Tm19 Tm 0.65787 0.67800 0.89751 1.00000
  Tm20 Tm 0.00000 0.50000 0.76505 1.00000
  Ga1 Ga 0.12409 0.87591 0.25000 1.00000
  Ga2 Ga 0.62409 0.37591 0.75000 1.00000
  Ga3 Ga 0.87591 0.87591 0.75000 1.00000
  Ga4 Ga 0.87591 0.12409 0.25000 1.00000
  Ga5 Ga 0.37591 0.37591 0.25000 1.00000
  Ga6 Ga 0.12409 0.12409 0.75000 1.00000
  Ga7 Ga 0.50000 0.00000 0.50605 1.00000
  Ga8 Ga 0.37591 0.62409 0.75000 1.00000
  Ga9 Ga 0.00000 0.50000 0.49395 1.00000
  Ga10 Ga 0.00000 0.50000 0.99395 1.00000
  Ga11 Ga 0.62409 0.62409 0.25000 1.00000
  Ga12 Ga 0.50000 0.00000 0.00605 1.00000
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