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Tm3GaSi3

Alexandria ALEX

Alex-ID: agm044458472 · Space group: Cmcm (#63)

Basic Information

Formula
Tm3GaSi3
Alex-ID
agm044458472
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
280.41
ų
Cell a
5.5517
Å
Cell b
5.5517
Å
Cell c
13.3892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3GaSi3
Tm
6.00 · 42.9%
Ga
2.00 · 14.3%
Si
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.7181
eV/atom
Corrected total energy
-75.4791
eV
Raw total energy
-75.4791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
7.2324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_621_spg63

Decomposition

Tm3Si5 TmGa3 TmSi

Computed at

2025-04-01 19:41:50

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: agm044458472).

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 agm044458472
data_agm044458472
_cell_length_a     5.55167
_cell_length_b     5.55167
_cell_length_c     13.38924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.19568
_cell_volume       280.40819
_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 0.80628 0.19372 0.89947 1.00000
  Tm2 Tm 0.19372 0.80628 0.10053 1.00000
  Tm3 Tm 0.80628 0.19372 0.60053 1.00000
  Tm4 Tm 0.19372 0.80628 0.39947 1.00000
  Tm5 Tm 0.51679 0.48321 0.75000 1.00000
  Tm6 Tm 0.48321 0.51679 0.25000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.09703 0.90297 0.89464 1.00000
  Si2 Si 0.90297 0.09703 0.10536 1.00000
  Si3 Si 0.09703 0.90297 0.60536 1.00000
  Si4 Si 0.90297 0.09703 0.39464 1.00000
  Si5 Si 0.23744 0.76256 0.75000 1.00000
  Si6 Si 0.76256 0.23744 0.25000 1.00000
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