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CaTh(CoGe)4

Alexandria ALEX

Alex-ID: agm021929751 · Space group: P4/mmm (#123)

Basic Information

Formula
CaTh(CoGe)4
Alex-ID
agm021929751
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
166.61
ų
Cell a
4.0781
Å
Cell b
4.0781
Å
Cell c
10.0181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTh(CoGe)4
Ca
1.00 · 10.0%
Th
1.00 · 10.0%
Co
4.00 · 40.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.5181
eV/atom
Corrected total energy
-61.5702
eV
Raw total energy
-61.5702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
8.6773
Total magnetisation
1.5843
μB

Additional Information

Prototype ID

ABC4D4_3_spg123

Decomposition

Ca(CoGe)2 Th(CoGe)2

Computed at

2024-12-10 14:35:16

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: agm021929751).

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 agm021929751
data_agm021929751
_cell_length_a     4.07815
_cell_length_b     4.07815
_cell_length_c     10.01806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.61339
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.00000 0.25245 1.00000
  Co2 Co 0.00000 0.50000 0.74755 1.00000
  Co3 Co 0.00000 0.50000 0.25245 1.00000
  Co4 Co 0.50000 0.00000 0.74755 1.00000
  Ge1 Ge 0.00000 0.00000 0.13378 1.00000
  Ge2 Ge 0.50000 0.50000 0.63300 1.00000
  Ge3 Ge 0.50000 0.50000 0.36700 1.00000
  Ge4 Ge 0.00000 0.00000 0.86622 1.00000
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