MgFe8(OF)8

Alexandria ALEX

Alex-ID: agm005244907 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgFe8(OF)8

Alex-ID

agm005244907

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

296.14

Å³

Cell a

4.9859

Cell b

5.0561

Cell c

11.7700

α angle

89.60

β angle

91.16

γ angle

93.36

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgFe8(OF)8

1.00 · 4.0%

8.00 · 32.0%

Energy & Stability

Energy above hull

0.4512

eV/atom

Formation energy

-1.9426

eV/atom

Corrected total energy

-168.8919

Raw total energy

-141.4096

Electronic Structure

Indirect band gap

0.9612

Direct band gap

0.9829

DOS at Fermi level

-0.0677

Total magnetisation

22.0154

μB

Additional Information

Prototype ID

AB8C8D8_1_spg1

Decomposition

FeOF MgF2 Fe2O3 FeF2

Computed at

2023-05-10 16:53:52.804939

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: agm005244907).

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 agm005244907
data_agm005244907
_cell_length_a     4.98590
_cell_length_b     5.05613
_cell_length_c     11.76996
_cell_angle_alpha  89.60357
_cell_angle_beta   91.15574
_cell_angle_gamma  93.35874
_cell_volume       296.13820
_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
  Mg1 Mg 0.49620 0.03155 0.74277 1.00000
  Fe1 Fe 0.96638 0.94213 0.00500 1.00000
  Fe2 Fe 0.06918 0.03571 0.24924 1.00000
  Fe3 Fe 0.99851 0.92427 0.49193 1.00000
  Fe4 Fe 0.01523 0.03303 0.75182 1.00000
  Fe5 Fe 0.58442 0.42435 0.13121 1.00000
  Fe6 Fe 0.45115 0.53853 0.61575 1.00000
  Fe7 Fe 0.42797 0.55120 0.88975 1.00000
  Fe8 Fe 0.46804 0.55242 0.36687 1.00000
  O1 O 0.21395 0.81964 0.36470 1.00000
  O2 O 0.21036 0.87088 0.62750 1.00000
  O3 O 0.21831 0.85352 0.88027 1.00000
  O4 O 0.34869 0.32135 0.24753 1.00000
  O5 O 0.30635 0.35309 0.75946 1.00000
  O6 O 0.70788 0.64194 0.00604 1.00000
  O7 O 0.69039 0.67530 0.48881 1.00000
  O8 O 0.84130 0.15980 0.12746 1.00000
  F1 F 0.21464 0.82772 0.12672 1.00000
  F2 F 0.30485 0.30351 0.01127 1.00000
  F3 F 0.26838 0.33408 0.48030 1.00000
  F4 F 0.72632 0.67651 0.24831 1.00000
  F5 F 0.69450 0.71161 0.76276 1.00000
  F6 F 0.84519 0.15763 0.36883 1.00000
  F7 F 0.75859 0.16526 0.62832 1.00000
  F8 F 0.77042 0.15052 0.87739 1.00000

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