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Tm4AlGa

Alexandria ALEX

Alex-ID: agm003740271 · Space group: C2/c (#15)

Basic Information

Formula
Tm4AlGa
Alex-ID
agm003740271
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
315.59
ų
Cell a
5.8891
Å
Cell b
8.3292
Å
Cell c
8.0025
Å
α angle
114.93
°
β angle
103.19
°
γ angle
105.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4AlGa
Tm
8.00 · 66.7%
Al
2.00 · 16.7%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
-0.2768
eV/atom
Corrected total energy
-52.6428
eV
Raw total energy
-52.6428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
13.4176
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Tm2Al Tm3Ga2 Tm

Computed at

2022-04-18 06:05:03.580421

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: agm003740271).

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 agm003740271
data_agm003740271
_cell_length_a     5.88912
_cell_length_b     8.32919
_cell_length_c     8.00248
_cell_angle_alpha  114.93211
_cell_angle_beta   103.18650
_cell_angle_gamma  105.58685
_cell_volume       315.58972
_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 0.04073 0.22264 0.85099 1.00000
  Tm2 Tm 0.77526 0.69872 0.63690 1.00000
  Tm3 Tm 0.31026 0.62835 0.85099 1.00000
  Tm4 Tm 0.36164 0.93818 0.63690 1.00000
  Tm5 Tm 0.63836 0.06182 0.36310 1.00000
  Tm6 Tm 0.68974 0.37165 0.14901 1.00000
  Tm7 Tm 0.22474 0.30128 0.36310 1.00000
  Tm8 Tm 0.95927 0.77736 0.14901 1.00000
  Al1 Al 0.37503 0.62503 0.25007 1.00000
  Al2 Al 0.62497 0.37497 0.74993 1.00000
  Ga1 Ga 0.24932 0.99932 0.99865 1.00000
  Ga2 Ga 0.75068 0.00068 0.00135 1.00000
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