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Ca3Fe4

Alexandria ALEX

Alex-ID: agm005488397 · Space group: P6/mmm (#191)

Basic Information

Formula
Ca3Fe4
Alex-ID
agm005488397
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
156.86
ų
Cell a
6.2591
Å
Cell b
6.2591
Å
Cell c
4.6234
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Fe4
Ca
3.00 · 42.9%
Fe
4.00 · 57.1%

Energy & Stability

Energy above hull
1.0789
eV/atom
Formation energy
1.0789
eV/atom
Corrected total energy
-32.3046
eV
Raw total energy
-32.3046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4670
Total magnetisation
9.8722
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

Fe Ca

Computed at

2023-03-17 22:35:44.940230

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: agm005488397).

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 agm005488397
data_agm005488397
_cell_length_a     6.25914
_cell_length_b     6.25914
_cell_length_c     4.62336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       156.86172
_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 0.50000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.24385 1.00000
  Fe2 Fe 0.00000 0.00000 0.75615 1.00000
  Fe3 Fe 0.66667 0.33333 0.50000 1.00000
  Fe4 Fe 0.33333 0.66667 0.50000 1.00000
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