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Tm3Cu3Bi4

Alexandria ALEX

Alex-ID: agm005680974 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Tm3Cu3Bi4
Alex-ID
agm005680974
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
467.17
ų
Cell a
8.4664
Å
Cell b
8.4664
Å
Cell c
8.4664
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Cu3Bi4
Tm
6.00 · 30.0%
Cu
6.00 · 30.0%
Bi
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.4341
eV/atom
Corrected total energy
-91.5187
eV
Raw total energy
-91.5187
eV

Electronic Structure

Indirect band gap
0.4311
eV
Direct band gap
0.5224
eV
DOS at Fermi level
0.2731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Bi Cu TmBi

Computed at

2023-06-29 08:14:41.834854

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: agm005680974).

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 agm005680974
data_agm005680974
_cell_length_a     8.46641
_cell_length_b     8.46641
_cell_length_c     8.46641
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       467.17068
_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 0.62500 0.75000 0.87500 1.00000
  Tm2 Tm 0.87500 0.25000 0.62500 1.00000
  Tm3 Tm 0.12500 0.37500 0.25000 1.00000
  Tm4 Tm 0.37500 0.12500 0.75000 1.00000
  Tm5 Tm 0.25000 0.87500 0.12500 1.00000
  Tm6 Tm 0.75000 0.62500 0.37500 1.00000
  Cu1 Cu 0.12500 0.75000 0.37500 1.00000
  Cu2 Cu 0.37500 0.25000 0.12500 1.00000
  Cu3 Cu 0.62500 0.87500 0.25000 1.00000
  Cu4 Cu 0.87500 0.62500 0.75000 1.00000
  Cu5 Cu 0.25000 0.37500 0.62500 1.00000
  Cu6 Cu 0.75000 0.12500 0.87500 1.00000
  Bi1 Bi 1.00000 1.00000 0.33321 1.00000
  Bi2 Bi 0.50000 0.33321 0.50000 1.00000
  Bi3 Bi 0.66679 0.16679 0.16679 1.00000
  Bi4 Bi 1.00000 1.00000 0.83321 1.00000
  Bi5 Bi 0.83321 0.50000 0.00000 1.00000
  Bi6 Bi 0.50000 0.83321 0.50000 1.00000
  Bi7 Bi 0.33321 0.50000 0.00000 1.00000
  Bi8 Bi 0.16679 0.66679 0.66679 1.00000
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