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Th2MgCo9

Alexandria ALEX

Alex-ID: agm045522030 · Space group: R3m (#160)

Basic Information

Formula
Th2MgCo9
Alex-ID
agm045522030
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
173.68
ų
Cell a
8.6260
Å
Cell b
8.6260
Å
Cell c
8.6260
Å
α angle
33.45
°
β angle
33.45
°
γ angle
33.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2MgCo9
Th
2.00 · 16.7%
Mg
1.00 · 8.3%
Co
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.1350
eV/atom
Corrected total energy
-82.1728
eV
Raw total energy
-82.1728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
16.7913
Total magnetisation
9.7715
μB

Additional Information

Prototype ID

AB2C9_358_spg160

Decomposition

ThMgCo Th2Co17 ThCo

Computed at

2025-03-05 06:15:38

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: agm045522030).

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 agm045522030
data_agm045522030
_cell_length_a     8.62600
_cell_length_b     8.62600
_cell_length_c     8.62600
_cell_angle_alpha  33.45143
_cell_angle_beta   33.45143
_cell_angle_gamma  33.45143
_cell_volume       173.68450
_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 0.99622 0.99622 0.99622 1.00000
  Th2 Th 0.14165 0.14165 0.14165 1.00000
  Mg1 Mg 0.86185 0.86185 0.86185 1.00000
  Co1 Co 0.33415 0.33415 0.33415 1.00000
  Co2 Co 0.66557 0.66557 0.66557 1.00000
  Co3 Co 0.58375 0.07796 0.58375 1.00000
  Co4 Co 0.58375 0.58375 0.07796 1.00000
  Co5 Co 0.07796 0.58375 0.58375 1.00000
  Co6 Co 0.41569 0.91746 0.41569 1.00000
  Co7 Co 0.41569 0.41569 0.91746 1.00000
  Co8 Co 0.91746 0.41569 0.41569 1.00000
  Co9 Co 0.50089 0.50089 0.50089 1.00000
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