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Ce2Mg2Co3

Alexandria ALEX

Alex-ID: agm009747673 · Space group: Cmcm (#63)

Basic Information

Formula
Ce2Mg2Co3
Alex-ID
agm009747673
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
262.27
ų
Cell a
9.0854
Å
Cell b
9.0854
Å
Cell c
8.3153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Mg2Co3
Ce
4.00 · 28.6%
Mg
4.00 · 28.6%
Co
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-0.0558
eV/atom
Corrected total energy
-73.6380
eV
Raw total energy
-73.6380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
15.4770
Total magnetisation
0.2652
μB

Additional Information

Prototype ID

A2B2C3_508_spg63

Decomposition

Ce2Mg17Co4 Ce2Co3 CeMgCo

Computed at

2024-03-28 18:23:30

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: agm009747673).

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 agm009747673
data_agm009747673
_cell_length_a     9.08543
_cell_length_b     9.08543
_cell_length_c     8.31533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.53570
_cell_volume       262.27440
_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 0.14506 0.85494 0.25000 1.00000
  Ce2 Ce 0.85494 0.14506 0.75000 1.00000
  Ce3 Ce 0.95821 0.04179 0.25000 1.00000
  Ce4 Ce 0.04179 0.95821 0.75000 1.00000
  Mg1 Mg 0.68653 0.31347 0.93409 1.00000
  Mg2 Mg 0.31347 0.68653 0.06591 1.00000
  Mg3 Mg 0.31347 0.68653 0.43409 1.00000
  Mg4 Mg 0.68653 0.31347 0.56591 1.00000
  Co1 Co 0.25748 0.74252 0.75000 1.00000
  Co2 Co 0.74252 0.25748 0.25000 1.00000
  Co3 Co 0.54765 0.45235 0.40627 1.00000
  Co4 Co 0.45235 0.54765 0.59373 1.00000
  Co5 Co 0.45235 0.54765 0.90627 1.00000
  Co6 Co 0.54765 0.45235 0.09373 1.00000
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