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Th2Co12Ge7

Alexandria ALEX

Alex-ID: agm005659542 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Th2Co12Ge7
Alex-ID
agm005659542
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
292.71
ų
Cell a
3.8260
Å
Cell b
9.3990
Å
Cell c
9.3990
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Co12Ge7
Th
2.00 · 9.5%
Co
12.00 · 57.1%
Ge
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.3271
eV/atom
Corrected total energy
-139.5216
eV
Raw total energy
-139.5216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4071
Total magnetisation
4.4640
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Th(CoGe)2 Th(Co3Ge2)2 Co

Computed at

2023-06-21 06:48:30.900141

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: agm005659542).

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 agm005659542
data_agm005659542
_cell_length_a     3.82597
_cell_length_b     9.39902
_cell_length_c     9.39902
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.70949
_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
  Co1 Co 0.50000 0.90492 0.60951 1.00000
  Co2 Co 0.50000 0.70459 0.09508 1.00000
  Co3 Co 0.50000 0.39049 0.29541 1.00000
  Co4 Co 0.50000 0.23010 0.77093 1.00000
  Co5 Co 0.50000 0.54083 0.76990 1.00000
  Co6 Co 0.50000 0.22907 0.45917 1.00000
  Co7 Co 0.00000 0.05343 0.53118 1.00000
  Co8 Co 0.00000 0.47775 0.94657 1.00000
  Co9 Co 0.00000 0.46882 0.52225 1.00000
  Co10 Co 0.00000 0.77875 0.72553 1.00000
  Co11 Co 0.00000 0.94678 0.22125 1.00000
  Co12 Co 0.00000 0.27447 0.05322 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.00000 0.05422 0.77623 1.00000
  Ge3 Ge 0.00000 0.72201 0.94578 1.00000
  Ge4 Ge 0.00000 0.22377 0.27799 1.00000
  Ge5 Ge 0.50000 0.63284 0.57197 1.00000
  Ge6 Ge 0.50000 0.93913 0.36716 1.00000
  Ge7 Ge 0.50000 0.42803 0.06087 1.00000
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