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Tm3Al2Co3

Alexandria ALEX

Alex-ID: agm009653196 · Space group: Cmcm (#63)

Basic Information

Formula
Tm3Al2Co3
Alex-ID
agm009653196
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
287.69
ų
Cell a
5.9063
Å
Cell b
5.9063
Å
Cell c
13.3046
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Al2Co3
Tm
6.00 · 37.5%
Al
4.00 · 25.0%
Co
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.4111
eV/atom
Corrected total energy
-91.1311
eV
Raw total energy
-91.1311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
12.7794
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

TmAlCo Tm2AlCo2

Computed at

2024-03-22 01:59:16.427548

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: agm009653196).

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 agm009653196
data_agm009653196
_cell_length_a     5.90632
_cell_length_b     5.90632
_cell_length_c     13.30460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.69384
_cell_volume       287.69443
_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 0.06763 0.93237 0.88412 1.00000
  Tm2 Tm 0.93237 0.06763 0.38412 1.00000
  Tm3 Tm 0.06763 0.93237 0.61588 1.00000
  Tm4 Tm 0.93237 0.06763 0.11588 1.00000
  Tm5 Tm 0.34295 0.65705 0.75000 1.00000
  Tm6 Tm 0.65705 0.34295 0.25000 1.00000
  Al1 Al 0.22509 0.77491 0.42315 1.00000
  Al2 Al 0.77491 0.22509 0.92315 1.00000
  Al3 Al 0.22509 0.77491 0.07685 1.00000
  Al4 Al 0.77491 0.22509 0.57685 1.00000
  Co1 Co 0.40445 0.59555 0.96256 1.00000
  Co2 Co 0.59555 0.40445 0.46256 1.00000
  Co3 Co 0.40445 0.59555 0.53744 1.00000
  Co4 Co 0.59555 0.40445 0.03744 1.00000
  Co5 Co 0.66991 0.33009 0.75000 1.00000
  Co6 Co 0.33009 0.66991 0.25000 1.00000
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