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CeMnCo

Alexandria ALEX

Alex-ID: agm005691938 · Space group: Imma (#74)

Basic Information

Formula
CeMnCo
Alex-ID
agm005691938
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
94.87
ų
Cell a
5.0536
Å
Cell b
5.0536
Å
Cell c
5.0536
Å
α angle
95.13
°
β angle
117.02
°
γ angle
117.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMnCo
Ce
2.00 · 33.3%
Mn
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.1145
eV/atom
Corrected total energy
-45.1414
eV
Raw total energy
-45.1414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
8.5707
Total magnetisation
4.5253
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Mn CeCo

Computed at

2023-06-17 20:36:08.352213

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: agm005691938).

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 agm005691938
data_agm005691938
_cell_length_a     5.05355
_cell_length_b     5.05355
_cell_length_c     5.05355
_cell_angle_alpha  95.12706
_cell_angle_beta   117.02468
_cell_angle_gamma  117.14610
_cell_volume       94.86821
_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 0.25000 0.13587 0.88587 1.00000
  Ce2 Ce 0.75000 0.86413 0.11413 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
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