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TmAl4Co

Alexandria ALEX

Alex-ID: agm005834945 · Space group: Immm (#71)

Basic Information

Formula
TmAl4Co
Alex-ID
agm005834945
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
215.49
ų
Cell a
4.7776
Å
Cell b
6.2350
Å
Cell c
8.2335
Å
α angle
112.25
°
β angle
106.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAl4Co
Tm
2.00 · 16.7%
Al
8.00 · 66.7%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1893
eV/atom
Formation energy
-0.3349
eV/atom
Corrected total energy
-57.1737
eV
Raw total energy
-57.1737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0665
eV
DOS at Fermi level
7.0555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1120_spg12

Decomposition

TmAl3 Tm2(Al3Co)3

Computed at

2023-07-26 21:55:51.084111

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: agm005834945).

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 agm005834945
data_agm005834945
_cell_length_a     4.77762
_cell_length_b     6.23495
_cell_length_c     8.23345
_cell_angle_alpha  112.24919
_cell_angle_beta   106.91632
_cell_angle_gamma  90.00000
_cell_volume       215.48970
_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 0.20895 0.20866 0.41731 1.00000
  Tm2 Tm 0.79105 0.79134 0.58269 1.00000
  Al1 Al 0.85362 0.35305 0.70610 1.00000
  Al2 Al 0.60617 0.34569 0.21132 1.00000
  Al3 Al 1.00000 0.19347 1.00000 1.00000
  Al4 Al 0.39383 0.13437 0.78868 1.00000
  Al5 Al 0.14638 0.64695 0.29390 1.00000
  Al6 Al 0.39383 0.65431 0.78868 1.00000
  Al7 Al 0.00000 0.80653 0.00000 1.00000
  Al8 Al 0.60617 0.86563 0.21132 1.00000
  Co1 Co 0.73433 0.49975 0.99950 1.00000
  Co2 Co 0.26567 0.50025 0.00050 1.00000
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