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CaFeO2

Alexandria ALEX

Alex-ID: agm005262595 · Space group: P-1 (#2)

Basic Information

Formula
CaFeO2
Alex-ID
agm005262595
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
218.62
ų
Cell a
3.0941
Å
Cell b
8.2064
Å
Cell c
8.6338
Å
α angle
86.36
°
β angle
91.27
°
γ angle
91.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFeO2
Ca
4.00 · 25.0%
Fe
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2244
eV/atom
Formation energy
-2.2637
eV/atom
Corrected total energy
-117.7442
eV
Raw total energy
-101.1938
eV

Electronic Structure

Indirect band gap
2.2324
eV
Direct band gap
2.2755
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9508
μB

Additional Information

Prototype ID

ABC2_448_spg11

Decomposition

CaFe5O6 CaO

Computed at

2023-05-07 11:35:57.459726

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: agm005262595).

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 agm005262595
data_agm005262595
_cell_length_a     3.09411
_cell_length_b     8.20636
_cell_length_c     8.63376
_cell_angle_alpha  86.36472
_cell_angle_beta   91.26785
_cell_angle_gamma  91.92195
_cell_volume       218.61526
_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 0.76313 0.18492 0.97119 1.00000
  Ca2 Ca 0.23687 0.81508 0.02881 1.00000
  Ca3 Ca 0.27177 0.08568 0.32898 1.00000
  Ca4 Ca 0.72823 0.91432 0.67102 1.00000
  Fe1 Fe 0.20294 0.54575 0.80932 1.00000
  Fe2 Fe 0.27216 0.25372 0.64175 1.00000
  Fe3 Fe 0.72784 0.74628 0.35825 1.00000
  Fe4 Fe 0.79706 0.45425 0.19068 1.00000
  O1 O 0.31225 0.60552 0.23174 1.00000
  O2 O 0.21422 0.83152 0.48819 1.00000
  O3 O 0.78578 0.16848 0.51181 1.00000
  O4 O 0.68775 0.39448 0.76826 1.00000
  O5 O 0.71961 0.69101 0.86065 1.00000
  O6 O 0.24417 0.04555 0.82995 1.00000
  O7 O 0.28039 0.30899 0.13935 1.00000
  O8 O 0.75583 0.95445 0.17005 1.00000
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