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CeMgCo

Alexandria ALEX

Alex-ID: agm005642740 · Space group: Cmcm (#63)

Basic Information

Formula
CeMgCo
Alex-ID
agm005642740
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
125.14
ų
Cell a
3.5895
Å
Cell b
3.8020
Å
Cell c
9.3438
Å
α angle
89.95
°
β angle
78.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMgCo
Ce
2.00 · 33.3%
Mg
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1983
eV/atom
Corrected total energy
-30.4944
eV
Raw total energy
-30.4944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
4.4025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9289_spg35

Decomposition

CeMgCo

Computed at

2023-06-17 20:03:53.520297

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: agm005642740).

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 agm005642740
data_agm005642740
_cell_length_a     3.58947
_cell_length_b     3.80200
_cell_length_c     9.34377
_cell_angle_alpha  89.94603
_cell_angle_beta   78.93090
_cell_angle_gamma  90.00029
_cell_volume       125.14383
_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 0.70170 0.90572 0.14493 1.00000
  Ce2 Ce 0.53851 0.40760 0.47220 1.00000
  Mg1 Mg 0.91600 0.90691 0.71724 1.00000
  Mg2 Mg 0.32418 0.40642 0.89989 1.00000
  Co1 Co 0.17746 0.40471 0.19393 1.00000
  Co2 Co 0.06275 0.90860 0.42321 1.00000
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