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Tm(GaPt)3

Alexandria ALEX

Alex-ID: agm005403723 · Space group: Pm-3n (#223)

Basic Information

Formula
Tm(GaPt)3
Alex-ID
agm005403723
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
317.20
ų
Cell a
6.8199
Å
Cell b
6.8199
Å
Cell c
6.8199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(GaPt)3
Tm
2.00 · 14.3%
Ga
6.00 · 42.9%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.5930
eV/atom
Formation energy
-0.2865
eV/atom
Corrected total energy
-67.6575
eV
Raw total energy
-67.6575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

TmGa2Pt3 Tm4Ga6Pt7 Ga2Pt

Computed at

2022-10-03 20:52:18

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: agm005403723).

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 agm005403723
data_agm005403723
_cell_length_a     6.81986
_cell_length_b     6.81986
_cell_length_c     6.81986
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.19508
_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 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.25000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.25000 1.00000
  Ga3 Ga 0.50000 0.75000 0.00000 1.00000
  Ga4 Ga 0.75000 0.00000 0.50000 1.00000
  Ga5 Ga 0.00000 0.50000 0.75000 1.00000
  Ga6 Ga 0.50000 0.25000 0.00000 1.00000
  Pt1 Pt 0.00000 0.25000 0.50000 1.00000
  Pt2 Pt 0.00000 0.75000 0.50000 1.00000
  Pt3 Pt 0.50000 0.00000 0.75000 1.00000
  Pt4 Pt 0.75000 0.50000 0.00000 1.00000
  Pt5 Pt 0.50000 0.00000 0.25000 1.00000
  Pt6 Pt 0.25000 0.50000 0.00000 1.00000
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