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Tm3Ga2Cu9

Alexandria ALEX

Alex-ID: agm005602826 · Space group: Immm (#71)

Basic Information

Formula
Tm3Ga2Cu9
Alex-ID
agm005602826
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
222.72
ų
Cell a
4.1974
Å
Cell b
7.8096
Å
Cell c
7.8096
Å
α angle
66.76
°
β angle
74.41
°
γ angle
74.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ga2Cu9
Tm
3.00 · 21.4%
Ga
2.00 · 14.3%
Cu
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.2401
eV/atom
Corrected total energy
-60.2742
eV
Raw total energy
-60.2742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
6.6385
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Tm2Cu7 TmGaCu Cu

Computed at

2023-06-14 00:47:05.651202

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: agm005602826).

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 agm005602826
data_agm005602826
_cell_length_a     4.19738
_cell_length_b     7.80961
_cell_length_c     7.80961
_cell_angle_alpha  66.76258
_cell_angle_beta   74.41119
_cell_angle_gamma  74.41120
_cell_volume       222.71643
_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 0.70752 0.29248 0.29248 1.00000
  Tm3 Tm 0.29248 0.70752 0.70752 1.00000
  Ga1 Ga 0.50000 0.31037 0.68963 1.00000
  Ga2 Ga 0.50000 0.68963 0.31037 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.66506 0.97807 0.69181 1.00000
  Cu3 Cu 0.33494 0.02193 0.30819 1.00000
  Cu4 Cu 0.66506 0.69181 0.97807 1.00000
  Cu5 Cu 0.33494 0.30819 0.02193 1.00000
  Cu6 Cu 0.86718 0.84763 0.41800 1.00000
  Cu7 Cu 0.13282 0.15237 0.58200 1.00000
  Cu8 Cu 0.86718 0.41800 0.84763 1.00000
  Cu9 Cu 0.13282 0.58200 0.15237 1.00000
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