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CaFe2

Alexandria ALEX

Alex-ID: agm005452968 · Space group: I4_1/amd (#141)

Basic Information

Formula
CaFe2
Alex-ID
agm005452968
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
112.13
ų
Cell a
7.2946
Å
Cell b
7.2946
Å
Cell c
7.2946
Å
α angle
147.42
°
β angle
147.42
°
γ angle
46.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFe2
Ca
2.00 · 33.3%
Fe
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5062
eV/atom
Formation energy
0.5062
eV/atom
Corrected total energy
-34.8178
eV
Raw total energy
-34.8178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.2970
Total magnetisation
7.2548
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

Fe Ca

Computed at

2023-03-19 06:50:47.747581

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: agm005452968).

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 agm005452968
data_agm005452968
_cell_length_a     7.29461
_cell_length_b     7.29461
_cell_length_c     7.29461
_cell_angle_alpha  147.42182
_cell_angle_beta   147.42182
_cell_angle_gamma  46.73962
_cell_volume       112.12649
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.58475 0.58475 0.00000 1.00000
  Fe2 Fe 0.16525 0.66525 0.50000 1.00000
  Fe3 Fe 0.41525 0.41525 0.00000 1.00000
  Fe4 Fe 0.33475 0.83475 0.50000 1.00000
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