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Tm3AlCo8

Alexandria ALEX

Alex-ID: agm003587331 · Space group: R3m (#160)

Basic Information

Formula
Tm3AlCo8
Alex-ID
agm003587331
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
171.37
ų
Cell a
4.9402
Å
Cell b
4.9402
Å
Cell c
8.5951
Å
α angle
73.30
°
β angle
73.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3AlCo8
Tm
3.00 · 25.0%
Al
1.00 · 8.3%
Co
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.2461
eV/atom
Corrected total energy
-77.1039
eV
Raw total energy
-77.1039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6633
Total magnetisation
8.3515
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

TmCo2 TmCo3 AlCo

Computed at

2022-04-03 08:44:11.480149

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: agm003587331).

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 agm003587331
data_agm003587331
_cell_length_a     4.94019
_cell_length_b     4.94019
_cell_length_c     8.59514
_cell_angle_alpha  73.29866
_cell_angle_beta   73.29866
_cell_angle_gamma  60.00000
_cell_volume       171.37115
_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 0.37568 0.37568 0.87295 1.00000
  Tm2 Tm 0.99548 0.99548 0.01355 1.00000
  Tm3 Tm 0.50306 0.50306 0.49083 1.00000
  Al1 Al 0.87315 0.87315 0.38054 1.00000
  Co1 Co 0.93356 0.43648 0.19349 1.00000
  Co2 Co 0.44396 0.93793 0.68019 1.00000
  Co3 Co 0.43648 0.43648 0.19349 1.00000
  Co4 Co 0.93793 0.93793 0.68019 1.00000
  Co5 Co 0.18840 0.18840 0.43481 1.00000
  Co6 Co 0.68790 0.68790 0.93631 1.00000
  Co7 Co 0.43648 0.93356 0.19349 1.00000
  Co8 Co 0.93793 0.44396 0.68019 1.00000
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