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CeThCo

Alexandria ALEX

Alex-ID: agm005646063 · Space group: P2_1/c (#14)

Basic Information

Formula
CeThCo
Alex-ID
agm005646063
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
287.49
ų
Cell a
7.0411
Å
Cell b
6.5139
Å
Cell c
7.0372
Å
α angle
62.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeThCo
Ce
4.00 · 33.3%
Th
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1475
eV/atom
Formation energy
-0.0796
eV/atom
Corrected total energy
-82.8748
eV
Raw total energy
-82.8748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
17.0600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_48_spg14

Decomposition

ThCo Ce

Computed at

2023-06-17 06:28:19.456996

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: agm005646063).

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 agm005646063
data_agm005646063
_cell_length_a     7.04108
_cell_length_b     6.51395
_cell_length_c     7.03725
_cell_angle_alpha  62.96383
_cell_angle_beta   89.99998
_cell_angle_gamma  89.99998
_cell_volume       287.49291
_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
  Ce1 Ce 0.65108 0.77077 0.03976 1.00000
  Ce2 Ce 0.34892 0.22923 0.96024 1.00000
  Ce3 Ce 0.15108 0.22923 0.46024 1.00000
  Ce4 Ce 0.84892 0.77077 0.53976 1.00000
  Th1 Th 0.16433 0.74917 0.93150 1.00000
  Th2 Th 0.33567 0.74917 0.43150 1.00000
  Th3 Th 0.83567 0.25083 0.06850 1.00000
  Th4 Th 0.66433 0.25083 0.56850 1.00000
  Co1 Co 0.54961 0.59499 0.78940 1.00000
  Co2 Co 0.45039 0.40501 0.21060 1.00000
  Co3 Co 0.95039 0.59499 0.28940 1.00000
  Co4 Co 0.04961 0.40501 0.71060 1.00000
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