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Ce3Mg3Fe2

Alexandria ALEX

Alex-ID: agm009850536 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Mg3Fe2
Alex-ID
agm009850536
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.60
ų
Cell a
8.3708
Å
Cell b
8.3708
Å
Cell c
4.7849
Å
α angle
80.79
°
β angle
80.79
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Mg3Fe2
Ce
3.00 · 37.5%
Mg
3.00 · 37.5%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.0398
eV/atom
Corrected total energy
-39.8295
eV
Raw total energy
-39.8295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
12.6135
Total magnetisation
0.7854
μB

Additional Information

Prototype ID

A2B3C3_169_spg10

Decomposition

CeMg3 CeFe

Computed at

2024-04-07 15:57:05

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: agm009850536).

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 agm009850536
data_agm009850536
_cell_length_a     8.37083
_cell_length_b     8.37083
_cell_length_c     4.78488
_cell_angle_alpha  80.79132
_cell_angle_beta   80.79132
_cell_angle_gamma  33.53031
_cell_volume       182.59660
_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 0.83043 0.83043 0.60644 1.00000
  Ce2 Ce 0.16957 0.16957 0.39356 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.36743 0.36743 0.07153 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Mg3 Mg 0.63257 0.63257 0.92847 1.00000
  Fe1 Fe 0.79051 0.79051 0.05176 1.00000
  Fe2 Fe 0.20949 0.20949 0.94824 1.00000
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