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TmGa3Pt

Alexandria ALEX

Alex-ID: agm005806087 · Space group: P2_1/m (#11)

Basic Information

Formula
TmGa3Pt
Alex-ID
agm005806087
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
185.56
ų
Cell a
4.2341
Å
Cell b
6.7682
Å
Cell c
6.6943
Å
α angle
75.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmGa3Pt
Tm
2.00 · 20.0%
Ga
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-0.6738
eV/atom
Corrected total energy
-46.0334
eV
Raw total energy
-46.0334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0717
eV
DOS at Fermi level
3.3581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5765_spg11

Decomposition

TmGa2Pt Tm4Ga12Pt Tm4(Ga8Pt3)3

Computed at

2023-07-03 22:24:57.191023

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: agm005806087).

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 agm005806087
data_agm005806087
_cell_length_a     4.23411
_cell_length_b     6.76818
_cell_length_c     6.69432
_cell_angle_alpha  75.30234
_cell_angle_beta   89.99996
_cell_angle_gamma  90.00010
_cell_volume       185.56337
_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 0.38100 0.54547 0.22771 1.00000
  Tm2 Tm 0.88100 0.12931 0.57835 1.00000
  Ga1 Ga 0.88100 0.62939 0.50063 1.00000
  Ga2 Ga 0.38100 0.04539 0.30542 1.00000
  Ga3 Ga 0.88100 0.67279 0.88881 1.00000
  Ga4 Ga 0.88098 0.27881 0.07102 1.00000
  Ga5 Ga 0.38098 0.39597 0.73510 1.00000
  Ga6 Ga 0.38100 0.00198 0.91723 1.00000
  Pt1 Pt 0.38100 0.78333 0.66068 1.00000
  Pt2 Pt 0.88100 0.89144 0.14535 1.00000
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