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Tm3(GaSi)2

Alexandria ALEX

Alex-ID: agm010015329 · Space group: Immm (#71)

Basic Information

Formula
Tm3(GaSi)2
Alex-ID
agm010015329
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
145.60
ų
Cell a
9.3974
Å
Cell b
9.3974
Å
Cell c
9.3974
Å
α angle
156.04
°
β angle
154.37
°
γ angle
35.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(GaSi)2
Tm
3.00 · 42.9%
Ga
2.00 · 28.6%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.6910
eV/atom
Corrected total energy
-35.1563
eV
Raw total energy
-35.1563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_553_spg71

Decomposition

TmGa2 TmSi

Computed at

2024-04-06 15:05:27

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: agm010015329).

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 agm010015329
data_agm010015329
_cell_length_a     9.39738
_cell_length_b     9.39738
_cell_length_c     9.39738
_cell_angle_alpha  156.04443
_cell_angle_beta   154.36626
_cell_angle_gamma  35.36925
_cell_volume       145.60384
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.81327 0.31327 0.50000 1.00000
  Tm3 Tm 0.18673 0.68673 0.50000 1.00000
  Ga1 Ga 0.43241 0.43241 0.00000 1.00000
  Ga2 Ga 0.56759 0.56759 0.00000 1.00000
  Si1 Si 0.34940 0.84940 0.50000 1.00000
  Si2 Si 0.65060 0.15060 0.50000 1.00000
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