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Tm5Ga11Cu6

Alexandria ALEX

Alex-ID: agm008609020 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tm5Ga11Cu6
Alex-ID
agm008609020
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
387.10
ų
Cell a
9.7340
Å
Cell b
9.7340
Å
Cell c
4.0989
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Ga11Cu6
Tm
5.00 · 22.7%
Ga
11.00 · 50.0%
Cu
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.4177
eV/atom
Corrected total energy
-89.8301
eV
Raw total energy
-89.8301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
8.8294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

Tm3Ga7Cu4 TmGa2Cu

Computed at

2024-04-21 17:54:22.187025

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: agm008609020).

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 agm008609020
data_agm008609020
_cell_length_a     9.73399
_cell_length_b     9.73399
_cell_length_c     4.09892
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.64389
_cell_volume       387.09965
_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 0.01707 0.69146 0.50000 1.00000
  Tm2 Tm 0.30854 0.98293 0.50000 1.00000
  Tm3 Tm 0.69146 0.01707 0.50000 1.00000
  Tm4 Tm 0.98293 0.30854 0.50000 1.00000
  Tm5 Tm 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.30839 0.30839 0.50000 1.00000
  Ga2 Ga 0.69161 0.69161 0.50000 1.00000
  Ga3 Ga 0.72494 0.27506 0.00000 1.00000
  Ga4 Ga 0.85900 0.52745 0.00000 1.00000
  Ga5 Ga 0.16810 0.16810 0.00000 1.00000
  Ga6 Ga 0.83190 0.83190 0.00000 1.00000
  Ga7 Ga 0.14100 0.47255 0.00000 1.00000
  Ga8 Ga 0.27506 0.72494 0.00000 1.00000
  Ga9 Ga 0.52745 0.85900 0.00000 1.00000
  Ga10 Ga 0.00000 0.00000 0.50000 1.00000
  Ga11 Ga 0.47255 0.14100 0.00000 1.00000
  Cu1 Cu 0.89981 0.10019 0.00000 1.00000
  Cu2 Cu 0.55031 0.26556 0.50000 1.00000
  Cu3 Cu 0.44969 0.73444 0.50000 1.00000
  Cu4 Cu 0.10019 0.89981 0.00000 1.00000
  Cu5 Cu 0.73444 0.44969 0.50000 1.00000
  Cu6 Cu 0.26556 0.55031 0.50000 1.00000
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