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ThAlCo2

Alexandria ALEX

Alex-ID: agm005776431 · Space group: Pmmn (#59)

Basic Information

Formula
ThAlCo2
Alex-ID
agm005776431
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
138.04
ų
Cell a
4.2100
Å
Cell b
5.1831
Å
Cell c
6.3259
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAlCo2
Th
2.00 · 25.0%
Al
2.00 · 25.0%
Co
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-0.3771
eV/atom
Corrected total energy
-53.8474
eV
Raw total energy
-53.8474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5554
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_6670_spg7

Decomposition

AlCo ThCo

Computed at

2023-07-11 18:35:29.990558

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: agm005776431).

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 agm005776431
data_agm005776431
_cell_length_a     4.20996
_cell_length_b     5.18314
_cell_length_c     6.32595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.03732
_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
  Th1 Th 0.50000 0.84189 0.00000 1.00000
  Th2 Th 0.00000 0.15811 0.50000 1.00000
  Al1 Al 0.50000 0.64920 0.50000 1.00000
  Al2 Al 0.00000 0.35080 0.00000 1.00000
  Co1 Co 0.00000 0.64983 0.69761 1.00000
  Co2 Co 0.50000 0.35017 0.80239 1.00000
  Co3 Co 0.00000 0.64983 0.30239 1.00000
  Co4 Co 0.50000 0.35017 0.19761 1.00000
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