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Ce2Mn2(Fe5C)3

Alexandria ALEX

Alex-ID: agm009188024 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ce2Mn2(Fe5C)3
Alex-ID
agm009188024
Elements
4
Sites
22
Space group
Cm (#8)
Crystal system
monoclinic
Volume
272.92
ų
Cell a
6.5213
Å
Cell b
6.5213
Å
Cell c
6.5242
Å
α angle
83.83
°
β angle
83.83
°
γ angle
83.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Mn2(Fe5C)3
Ce
2.00 · 9.1%
Mn
2.00 · 9.1%
Fe
15.00 · 68.2%
C
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.0422
eV/atom
Corrected total energy
-185.7480
eV
Raw total energy
-185.7480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
23.6154
Total magnetisation
32.5484
μB

Additional Information

Prototype ID

A2B2C3D15_5_spg8

Decomposition

Ce(FeC)2 Ce(MnC)2 Fe CeFe

Computed at

2024-10-26 12:44:44.280114

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: agm009188024).

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 agm009188024
data_agm009188024
_cell_length_a     6.52132
_cell_length_b     6.52132
_cell_length_c     6.52424
_cell_angle_alpha  83.82830
_cell_angle_beta   83.82830
_cell_angle_gamma  83.75678
_cell_volume       272.92461
_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 0.34485 0.34485 0.34404 1.00000
  Ce2 Ce 0.65592 0.65592 0.65560 1.00000
  Mn1 Mn 0.14427 0.65596 0.65569 1.00000
  Mn2 Mn 0.65596 0.14427 0.65569 1.00000
  Fe1 Fe 0.71713 0.00047 0.28245 1.00000
  Fe2 Fe 0.28431 0.71580 0.99971 1.00000
  Fe3 Fe 0.99883 0.28283 0.71727 1.00000
  Fe4 Fe 0.71580 0.28431 0.99971 1.00000
  Fe5 Fe 0.00047 0.71713 0.28245 1.00000
  Fe6 Fe 0.28283 0.99883 0.71727 1.00000
  Fe7 Fe 0.99962 0.50005 0.00070 1.00000
  Fe8 Fe 0.00026 0.00026 0.50062 1.00000
  Fe9 Fe 0.50005 0.99962 0.00070 1.00000
  Fe10 Fe 0.09531 0.09531 0.09531 1.00000
  Fe11 Fe 0.90428 0.90428 0.90452 1.00000
  Fe12 Fe 0.65772 0.65772 0.14383 1.00000
  Fe13 Fe 0.85913 0.34168 0.34261 1.00000
  Fe14 Fe 0.34168 0.85913 0.34261 1.00000
  Fe15 Fe 0.34163 0.34163 0.85942 1.00000
  C1 C 0.49977 0.00026 0.50019 1.00000
  C2 C 0.49990 0.49990 0.99940 1.00000
  C3 C 0.00026 0.49977 0.50019 1.00000
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