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Ca2FeAs2F

Alexandria ALEX

Alex-ID: agm005483500 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca2FeAs2F
Alex-ID
agm005483500
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
157.68
ų
Cell a
3.2541
Å
Cell b
3.2541
Å
Cell c
14.8901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2FeAs2F
Ca
2.00 · 33.3%
Fe
1.00 · 16.7%
As
2.00 · 33.3%
F
1.00 · 16.7%

Energy & Stability

Energy above hull
1.1877
eV/atom
Formation energy
-0.4615
eV/atom
Corrected total energy
-25.9551
eV
Raw total energy
-23.2221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
3.6190
Total magnetisation
4.1309
μB

Additional Information

Prototype ID

ABC2D2_137_spg123

Decomposition

Ca(FeAs)2 CaAs CaF2

Computed at

2023-03-22 19:49:00.727339

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: agm005483500).

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 agm005483500
data_agm005483500
_cell_length_a     3.25412
_cell_length_b     3.25412
_cell_length_c     14.89010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.67616
_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 0.64341 1.00000
  Ca2 Ca 0.50000 0.50000 0.35659 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.16500 1.00000
  As2 As 0.50000 0.50000 0.83500 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
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