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Ce3Mg2Co3

Alexandria ALEX

Alex-ID: agm008809804 · Space group: Immm (#71)

Basic Information

Formula
Ce3Mg2Co3
Alex-ID
agm008809804
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
158.78
ų
Cell a
11.0620
Å
Cell b
11.0620
Å
Cell c
11.0620
Å
α angle
163.31
°
β angle
155.88
°
γ angle
29.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Mg2Co3
Ce
3.00 · 37.5%
Mg
2.00 · 25.0%
Co
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1713
eV/atom
Formation energy
-0.0424
eV/atom
Corrected total energy
-42.7011
eV
Raw total energy
-42.7011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
11.7859
Total magnetisation
-0.5434
μB

Additional Information

Prototype ID

A2B3C3_1_spg12

Decomposition

CeMgCo CeCo

Computed at

2024-03-17 10:00:33.494590

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: agm008809804).

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 agm008809804
data_agm008809804
_cell_length_a     11.06204
_cell_length_b     11.06204
_cell_length_c     11.06204
_cell_angle_alpha  163.31375
_cell_angle_beta   155.87511
_cell_angle_gamma  29.47760
_cell_volume       158.78343
_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 0.38379 0.38379 0.00000 1.00000
  Ce2 Ce 0.61621 0.61621 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.77791 0.27791 0.50000 1.00000
  Mg2 Mg 0.22209 0.72209 0.50000 1.00000
  Co1 Co 0.88637 0.88637 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.11363 0.11363 0.00000 1.00000
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