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Th2Al12Co7

Alexandria ALEX

Alex-ID: agm005671095 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Th2Al12Co7
Alex-ID
agm005671095
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
316.35
ų
Cell a
4.0253
Å
Cell b
9.5263
Å
Cell c
9.5263
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Al12Co7
Th
2.00 · 9.5%
Al
12.00 · 57.1%
Co
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.4852
eV/atom
Corrected total energy
-119.8468
eV
Raw total energy
-119.8468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_14_spg174

Decomposition

ThAl5Co2 Th5Al11Co6 AlCo

Computed at

2023-06-21 05:09:04.636484

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: agm005671095).

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 agm005671095
data_agm005671095
_cell_length_a     4.02525
_cell_length_b     9.52626
_cell_length_c     9.52626
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.35064
_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 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.66667 0.33333 1.00000
  Al1 Al 0.50000 0.93131 0.60905 1.00000
  Al2 Al 0.50000 0.67774 0.06869 1.00000
  Al3 Al 0.50000 0.39095 0.32226 1.00000
  Al4 Al 0.50000 0.25253 0.77834 1.00000
  Al5 Al 0.50000 0.52581 0.74747 1.00000
  Al6 Al 0.50000 0.22166 0.47419 1.00000
  Al7 Al 0.00000 0.05094 0.50613 1.00000
  Al8 Al 0.00000 0.45519 0.94906 1.00000
  Al9 Al 0.00000 0.49387 0.54481 1.00000
  Al10 Al 0.00000 0.82919 0.72044 1.00000
  Al11 Al 0.00000 0.89125 0.17081 1.00000
  Al12 Al 0.00000 0.27956 0.10875 1.00000
  Co1 Co 0.00000 0.33333 0.66667 1.00000
  Co2 Co 0.00000 0.12861 0.81028 1.00000
  Co3 Co 0.00000 0.68167 0.87139 1.00000
  Co4 Co 0.00000 0.18972 0.31833 1.00000
  Co5 Co 0.50000 0.66838 0.59479 1.00000
  Co6 Co 0.50000 0.92642 0.33162 1.00000
  Co7 Co 0.50000 0.40521 0.07358 1.00000
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