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Tm4Cu3

Alexandria ALEX

Alex-ID: agm007938136 · Space group: R-3 (#148)

Basic Information

Formula
Tm4Cu3
Alex-ID
agm007938136
Elements
2
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
309.32
ų
Cell a
7.2544
Å
Cell b
7.2544
Å
Cell c
7.2544
Å
α angle
107.95
°
β angle
107.95
°
γ angle
107.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Cu3
Tm
8.00 · 57.1%
Cu
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-0.1389
eV/atom
Corrected total energy
-62.6766
eV
Raw total energy
-62.6766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_291_spg1

Decomposition

TmCu Tm

Computed at

2024-03-04 11:58:30.285416

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: agm007938136).

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 agm007938136
data_agm007938136
_cell_length_a     7.25438
_cell_length_b     7.25438
_cell_length_c     7.25438
_cell_angle_alpha  107.95111
_cell_angle_beta   107.95111
_cell_angle_gamma  107.95111
_cell_volume       309.32089
_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 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.63714 0.77032 0.16581 1.00000
  Tm4 Tm 0.77032 0.16581 0.63714 1.00000
  Tm5 Tm 0.16581 0.63714 0.77032 1.00000
  Tm6 Tm 0.36286 0.22968 0.83419 1.00000
  Tm7 Tm 0.22968 0.83419 0.36286 1.00000
  Tm8 Tm 0.83419 0.36286 0.22968 1.00000
  Cu1 Cu 0.82518 0.55298 0.93288 1.00000
  Cu2 Cu 0.55298 0.93288 0.82518 1.00000
  Cu3 Cu 0.93288 0.82518 0.55298 1.00000
  Cu4 Cu 0.17482 0.44702 0.06712 1.00000
  Cu5 Cu 0.44702 0.06712 0.17482 1.00000
  Cu6 Cu 0.06712 0.17482 0.44702 1.00000
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