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Ce3(ScCo)2

Alexandria ALEX

Alex-ID: agm009671122 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(ScCo)2
Alex-ID
agm009671122
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.11
ų
Cell a
5.7885
Å
Cell b
5.7885
Å
Cell c
8.2020
Å
α angle
66.21
°
β angle
66.21
°
γ angle
37.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(ScCo)2
Ce
3.00 · 42.9%
Sc
2.00 · 28.6%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-0.1483
eV/atom
Corrected total energy
-45.7506
eV
Raw total energy
-45.7506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
11.1274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

CeScCo Ce

Computed at

2024-05-03 11:00:54.301765

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: agm009671122).

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 agm009671122
data_agm009671122
_cell_length_a     5.78853
_cell_length_b     5.78853
_cell_length_c     8.20199
_cell_angle_alpha  66.21015
_cell_angle_beta   66.21015
_cell_angle_gamma  37.72359
_cell_volume       152.10950
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.35015 0.35015 0.96172 1.00000
  Ce3 Ce 0.64985 0.64985 0.03828 1.00000
  Sc1 Sc 0.16426 0.16426 0.68126 1.00000
  Sc2 Sc 0.83574 0.83574 0.31874 1.00000
  Co1 Co 0.16023 0.16023 0.32794 1.00000
  Co2 Co 0.83977 0.83977 0.67206 1.00000
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