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CaFe2

Alexandria ALEX

Alex-ID: agm002260880 · Space group: P-62m (#189)

Basic Information

Formula
CaFe2
Alex-ID
agm002260880
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
159.65
ų
Cell a
4.3245
Å
Cell b
6.5291
Å
Cell c
6.5291
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFe2
Ca
3.00 · 33.3%
Fe
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4659
eV/atom
Formation energy
0.4659
eV/atom
Corrected total energy
-52.5890
eV
Raw total energy
-52.5890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0804
Total magnetisation
13.9483
μB

Additional Information

Prototype ID

AB2_1978_spg189

Decomposition

Fe Ca

Computed at

2023-03-24 17:12:19.877930

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: agm002260880).

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 agm002260880
data_agm002260880
_cell_length_a     4.32446
_cell_length_b     6.52914
_cell_length_c     6.52914
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.65195
_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 1.00000 0.56623 1.00000
  Ca2 Ca 0.50000 0.56623 1.00000 1.00000
  Ca3 Ca 0.50000 0.43377 0.43377 1.00000
  Fe1 Fe 0.00000 0.00000 0.21931 1.00000
  Fe2 Fe 0.00000 0.21931 0.00000 1.00000
  Fe3 Fe 0.00000 0.78069 0.78069 1.00000
  Fe4 Fe 0.00000 0.66667 0.33333 1.00000
  Fe5 Fe 0.00000 0.33333 0.66667 1.00000
  Fe6 Fe 0.50000 0.00000 0.00000 1.00000
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