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CaFe2As

Alexandria ALEX

Alex-ID: agm002811504 · Space group: I4_1/amd (#141)

Basic Information

Formula
CaFe2As
Alex-ID
agm002811504
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
157.75
ų
Cell a
4.4018
Å
Cell b
4.4018
Å
Cell c
8.7163
Å
α angle
75.37
°
β angle
75.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFe2As
As
2.00 · 25.0%
Ca
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7569
eV/atom
Formation energy
0.2093
eV/atom
Corrected total energy
-45.4795
eV
Raw total energy
-45.4795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.4388
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Fe CaAs

Computed at

2017-01-20 04:07:04

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: agm002811504).

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 agm002811504
data_agm002811504
_cell_length_a     4.40184
_cell_length_b     4.40184
_cell_length_c     8.71628
_cell_angle_alpha  75.37410
_cell_angle_beta   75.37410
_cell_angle_gamma  90.00000
_cell_volume       157.75274
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.87508 0.12500 0.25000 1.00000
  Fe2 Fe 0.87492 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.12492 0.75000 1.00000
  Fe4 Fe 0.87500 0.12508 0.75000 1.00000
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