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CaMnFe2

Alexandria ALEX

Alex-ID: agm002811897 · Space group: I-42d (#122)

Basic Information

Formula
CaMnFe2
Alex-ID
agm002811897
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
134.57
ų
Cell a
6.9566
Å
Cell b
6.9566
Å
Cell c
5.6506
Å
α angle
52.01
°
β angle
52.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMnFe2
Ca
2.00 · 25.0%
Mn
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7880
eV/atom
Formation energy
0.7880
eV/atom
Corrected total energy
-49.8897
eV
Raw total energy
-49.8897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1770
Total magnetisation
5.9450
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ca Mn Fe

Computed at

2017-01-20 00:12:44

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: agm002811897).

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 agm002811897
data_agm002811897
_cell_length_a     6.95657
_cell_length_b     6.95657
_cell_length_c     5.65063
_cell_angle_alpha  52.00754
_cell_angle_beta   52.00754
_cell_angle_gamma  90.00000
_cell_volume       134.57190
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.70305 0.12500 0.25000 1.00000
  Fe2 Fe 0.04695 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.29695 0.75000 1.00000
  Fe4 Fe 0.87500 0.95305 0.75000 1.00000
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