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CeTh5Co2

Alexandria ALEX

Alex-ID: agm006019084 · Space group: P2_1/m (#11)

Basic Information

Formula
CeTh5Co2
Alex-ID
agm006019084
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
435.74
ų
Cell a
3.6410
Å
Cell b
7.1576
Å
Cell c
17.4084
Å
α angle
90.01
°
β angle
90.00
°
γ angle
106.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTh5Co2
Ce
2.00 · 12.5%
Th
10.00 · 62.5%
Co
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-0.0615
eV/atom
Corrected total energy
-115.5701
eV
Raw total energy
-115.5701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
23.8898
Total magnetisation
0.5202
μB

Additional Information

Prototype ID

AB2C5_1103_spg11

Decomposition

Ce3Th Th7Co3

Computed at

2023-09-08 06:38:05

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: agm006019084).

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 agm006019084
data_agm006019084
_cell_length_a     3.64096
_cell_length_b     7.15759
_cell_length_c     17.40836
_cell_angle_alpha  90.00573
_cell_angle_beta   90.00263
_cell_angle_gamma  106.16158
_cell_volume       435.74161
_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 0.75093 0.55733 0.74994 1.00000
  Ce2 Ce 0.24900 0.44256 0.25005 1.00000
  Th1 Th 0.94686 0.88765 0.91259 1.00000
  Th2 Th 0.94695 0.88783 0.58743 1.00000
  Th3 Th 0.33047 0.66327 0.42811 1.00000
  Th4 Th 0.33050 0.66316 0.07193 1.00000
  Th5 Th 0.47139 0.98281 0.24996 1.00000
  Th6 Th 0.52863 0.01720 0.75006 1.00000
  Th7 Th 0.66954 0.33674 0.57197 1.00000
  Th8 Th 0.66952 0.33688 0.92801 1.00000
  Th9 Th 0.05313 0.11235 0.08734 1.00000
  Th10 Th 0.05308 0.11218 0.41266 1.00000
  Co1 Co 0.69575 0.38207 0.38135 1.00000
  Co2 Co 0.69579 0.38202 0.11908 1.00000
  Co3 Co 0.30426 0.61793 0.61877 1.00000
  Co4 Co 0.30421 0.61801 0.88076 1.00000
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