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Tm3Cu3Sb4

Alexandria ALEX

Alex-ID: agm005680837 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Tm3Cu3Sb4
Alex-ID
agm005680837
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
431.93
ų
Cell a
8.2479
Å
Cell b
8.2479
Å
Cell c
8.2479
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Cu3Sb4
Tm
6.00 · 30.0%
Cu
6.00 · 30.0%
Sb
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6607
eV/atom
Corrected total energy
-97.9812
eV
Raw total energy
-97.9812
eV

Electronic Structure

Indirect band gap
0.3899
eV
Direct band gap
0.4511
eV
DOS at Fermi level
0.4341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Tm3Cu3Sb4

Computed at

2023-06-29 08:13:23.282685

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: agm005680837).

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 agm005680837
data_agm005680837
_cell_length_a     8.24795
_cell_length_b     8.24795
_cell_length_c     8.24795
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       431.93227
_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
  Sb1 Sb 0.00000 0.00000 0.33830 1.00000
  Sb2 Sb 0.50000 0.33830 0.50000 1.00000
  Sb3 Sb 0.66170 0.16170 0.16170 1.00000
  Sb4 Sb 0.00000 0.00000 0.83830 1.00000
  Sb5 Sb 0.83830 0.50000 1.00000 1.00000
  Sb6 Sb 0.50000 0.83830 0.50000 1.00000
  Sb7 Sb 0.33830 0.50000 1.00000 1.00000
  Sb8 Sb 0.16170 0.66170 0.66170 1.00000
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