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Ce3Mn7Fe2

Alexandria ALEX

Alex-ID: agm024277469 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Mn7Fe2
Alex-ID
agm024277469
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.34
ų
Cell a
8.7713
Å
Cell b
8.7713
Å
Cell c
8.7713
Å
α angle
33.32
°
β angle
33.32
°
γ angle
33.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Mn7Fe2
Ce
3.00 · 25.0%
Mn
7.00 · 58.3%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1471
eV/atom
Formation energy
0.0973
eV/atom
Corrected total energy
-97.7459
eV
Raw total energy
-97.7459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
17.4048
Total magnetisation
14.5233
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ce Mn CeFe

Computed at

2025-05-17 02:08:54

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: agm024277469).

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 agm024277469
data_agm024277469
_cell_length_a     8.77128
_cell_length_b     8.77128
_cell_length_c     8.77128
_cell_angle_alpha  33.32387
_cell_angle_beta   33.32387
_cell_angle_gamma  33.32387
_cell_volume       181.34131
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.14188 0.14188 0.14188 1.00000
  Ce3 Ce 0.85812 0.85812 0.85812 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.08187 0.58014 0.58014 1.00000
  Mn3 Mn 0.58014 0.58014 0.08187 1.00000
  Mn4 Mn 0.58014 0.08187 0.58014 1.00000
  Mn5 Mn 0.91813 0.41986 0.41986 1.00000
  Mn6 Mn 0.41986 0.91813 0.41986 1.00000
  Mn7 Mn 0.41986 0.41986 0.91813 1.00000
  Fe1 Fe 0.33309 0.33309 0.33309 1.00000
  Fe2 Fe 0.66691 0.66691 0.66691 1.00000
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