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Tm2Ga8Cu

Alexandria ALEX

Alex-ID: agm003534286 · Space group: P4/mmm (#123)

Basic Information

Formula
Tm2Ga8Cu
Alex-ID
agm003534286
Elements
3
Sites
11
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
202.75
ų
Cell a
4.2867
Å
Cell b
4.2867
Å
Cell c
11.0334
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ga8Cu
Tm
2.00 · 18.2%
Ga
8.00 · 72.7%
Cu
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.3844
eV/atom
Corrected total energy
-41.5662
eV
Raw total energy
-41.5662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_528_spg123

Decomposition

TmGa3 Ga2Cu

Computed at

2022-03-15 02:34:45.948360

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: agm003534286).

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 agm003534286
data_agm003534286
_cell_length_a     4.28672
_cell_length_b     4.28672
_cell_length_c     11.03339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.74917
_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 0.30882 1.00000
  Tm2 Tm 0.00000 0.00000 0.69118 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ga3 Ga 0.50000 0.50000 0.30378 1.00000
  Ga4 Ga 0.50000 0.50000 0.69622 1.00000
  Ga5 Ga 0.00000 0.50000 0.12458 1.00000
  Ga6 Ga 0.50000 0.00000 0.12458 1.00000
  Ga7 Ga 0.00000 0.50000 0.87542 1.00000
  Ga8 Ga 0.50000 0.00000 0.87542 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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