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Tm3Ga7Pt4

Alexandria ALEX

Alex-ID: agm005694987 · Space group: C2/m (#12)

Basic Information

Formula
Tm3Ga7Pt4
Alex-ID
agm005694987
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.67
ų
Cell a
4.2538
Å
Cell b
8.1567
Å
Cell c
8.2970
Å
α angle
69.31
°
β angle
75.15
°
γ angle
74.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ga7Pt4
Tm
3.00 · 21.4%
Ga
7.00 · 50.0%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.8611
eV/atom
Corrected total energy
-71.0276
eV
Raw total energy
-71.0276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
6.0835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

TmGa2Pt Tm(Ga2Pt)2 Tm4Ga6Pt7

Computed at

2023-06-29 16:17:29.995370

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: agm005694987).

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 agm005694987
data_agm005694987
_cell_length_a     4.25381
_cell_length_b     8.15672
_cell_length_c     8.29701
_cell_angle_alpha  69.31163
_cell_angle_beta   75.14666
_cell_angle_gamma  74.88515
_cell_volume       255.66713
_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 0.30536 0.18907 0.20021 1.00000
  Tm2 Tm 0.69464 0.81093 0.79979 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.32037 0.82677 0.53248 1.00000
  Ga2 Ga 0.49885 0.20835 0.79395 1.00000
  Ga3 Ga 0.84578 0.38008 0.92835 1.00000
  Ga4 Ga 0.67963 0.17323 0.46752 1.00000
  Ga5 Ga 0.15422 0.61992 0.07165 1.00000
  Ga6 Ga 0.00000 0.00000 0.00000 1.00000
  Ga7 Ga 0.50115 0.79165 0.20605 1.00000
  Pt1 Pt 0.65716 0.46464 0.22105 1.00000
  Pt2 Pt 0.34284 0.53536 0.77895 1.00000
  Pt3 Pt 0.87798 0.89671 0.34733 1.00000
  Pt4 Pt 0.12202 0.10329 0.65267 1.00000
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