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ThTi2AlCo4

Alexandria ALEX

Alex-ID: agm004789445 · Space group: R-3m (#166)

Basic Information

Formula
ThTi2AlCo4
Alex-ID
agm004789445
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
119.49
ų
Cell a
4.0740
Å
Cell b
4.0740
Å
Cell c
8.6396
Å
α angle
76.36
°
β angle
76.36
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTi2AlCo4
Th
1.00 · 12.5%
Ti
2.00 · 25.0%
Al
1.00 · 12.5%
Co
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.4072
eV/atom
Corrected total energy
-58.7101
eV
Raw total energy
-58.7101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

TiAlCo2 ThCo TiCo

Computed at

2022-07-12 10:29:57.020029

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: agm004789445).

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 agm004789445
data_agm004789445
_cell_length_a     4.07396
_cell_length_b     4.07396
_cell_length_c     8.63960
_cell_angle_alpha  76.36285
_cell_angle_beta   76.36285
_cell_angle_gamma  60.00000
_cell_volume       119.49107
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.76493 0.76493 0.70520 1.00000
  Ti2 Ti 0.23507 0.23507 0.29480 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.40262 0.40262 0.79214 1.00000
  Co2 Co 0.86668 0.86668 0.39995 1.00000
  Co3 Co 0.13332 0.13332 0.60005 1.00000
  Co4 Co 0.59738 0.59738 0.20786 1.00000
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