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Ce2Mg3Fe2

Alexandria ALEX

Alex-ID: agm084487348 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Mg3Fe2
Alex-ID
agm084487348
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.38
ų
Cell a
6.3494
Å
Cell b
6.3494
Å
Cell c
7.1102
Å
α angle
58.83
°
β angle
121.17
°
γ angle
139.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Mg3Fe2
Ce
2.00 · 28.6%
Mg
3.00 · 42.9%
Fe
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.0441
eV/atom
Corrected total energy
-33.8857
eV
Raw total energy
-33.8857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
8.0294
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B2C3_322_spg12

Decomposition

Mg CeFe

Computed at

2025-03-01 07:54:41

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: agm084487348).

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 agm084487348
data_agm084487348
_cell_length_a     6.34942
_cell_length_b     6.34942
_cell_length_c     7.11024
_cell_angle_alpha  58.83178
_cell_angle_beta   121.16822
_cell_angle_gamma  139.12490
_cell_volume       156.37906
_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 0.70503 0.29497 0.74784 1.00000
  Ce2 Ce 0.29497 0.70503 0.25216 1.00000
  Mg1 Mg 0.02962 0.97038 0.31146 1.00000
  Mg2 Mg 0.97038 0.02962 0.68854 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.30500 0.69500 0.55473 1.00000
  Fe2 Fe 0.69500 0.30500 0.44527 1.00000
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