CaFe8(OF)8

Alexandria ALEX

Alex-ID: agm005276205 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CaFe8(OF)8

Alex-ID

agm005276205

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

325.58

Å³

Cell a

5.1277

Cell b

5.3755

Cell c

11.8283

α angle

88.25

β angle

87.62

γ angle

89.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaFe8(OF)8

1.00 · 4.0%

8.00 · 32.0%

Energy & Stability

Energy above hull

0.2059

eV/atom

Formation energy

-2.2352

eV/atom

Corrected total energy

-176.6146

Raw total energy

-149.1323

Electronic Structure

Indirect band gap

0.8363

Direct band gap

0.8510

DOS at Fermi level

-0.1968

Total magnetisation

36.0591

μB

Additional Information

Prototype ID

AB8C8D8_2_spg1

Decomposition

FeOF CaF2 Fe2O3 FeF2

Computed at

2023-05-10 12:48:26.374453

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: agm005276205).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005276205
data_agm005276205
_cell_length_a     5.12773
_cell_length_b     5.37546
_cell_length_c     11.82835
_cell_angle_alpha  88.25343
_cell_angle_beta   87.62064
_cell_angle_gamma  89.22247
_cell_volume       325.57820
_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 0.55038 0.97854 0.01158 1.00000
  Fe1 Fe 0.04812 0.33646 0.01378 1.00000
  Fe2 Fe 0.05136 0.91474 0.74913 1.00000
  Fe3 Fe 0.93527 0.07423 0.50505 1.00000
  Fe4 Fe 0.08614 0.95731 0.25621 1.00000
  Fe5 Fe 0.55933 0.54786 0.85247 1.00000
  Fe6 Fe 0.42883 0.43613 0.38046 1.00000
  Fe7 Fe 0.49437 0.48215 0.14036 1.00000
  Fe8 Fe 0.41956 0.41693 0.62649 1.00000
  O1 O 0.15996 0.15383 0.63111 1.00000
  O2 O 0.17371 0.17762 0.38005 1.00000
  O3 O 0.24193 0.16622 0.13116 1.00000
  O4 O 0.29132 0.63024 0.74547 1.00000
  O5 O 0.31719 0.67312 0.26104 1.00000
  O6 O 0.67911 0.37549 0.99195 1.00000
  O7 O 0.63925 0.30140 0.50646 1.00000
  O8 O 0.77733 0.82100 0.85771 1.00000
  F1 F 0.22121 0.12952 0.87609 1.00000
  F2 F 0.27633 0.65421 0.98217 1.00000
  F3 F 0.28925 0.64491 0.50503 1.00000
  F4 F 0.68732 0.31405 0.74114 1.00000
  F5 F 0.69814 0.31207 0.26823 1.00000
  F6 F 0.81868 0.81679 0.62232 1.00000
  F7 F 0.83143 0.84278 0.38346 1.00000
  F8 F 0.82448 0.82851 0.14358 1.00000

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