MgFe8(O7F)2

Alexandria ALEX

Alex-ID: agm005223423 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgFe8(O7F)2

Alex-ID

agm005223423

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

304.56

Å³

Cell a

5.2181

Cell b

5.1697

Cell c

11.6091

α angle

90.34

β angle

89.87

γ angle

76.54

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgFe8(O7F)2

1.00 · 4.0%

8.00 · 32.0%

14.00 · 56.0%

2.00 · 8.0%

Energy & Stability

Energy above hull

0.2415

eV/atom

Formation energy

-1.7214

eV/atom

Corrected total energy

-184.5876

Raw total energy

-152.8916

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1306

DOS at Fermi level

8.2321

Total magnetisation

-0.1852

μB

Additional Information

Prototype ID

AB2C8D14_19_spg1

Decomposition

Fe2O3 Mg(OF)2

Computed at

2024-10-13 21:15:17

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: agm005223423).

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 agm005223423
data_agm005223423
_cell_length_a     5.21806
_cell_length_b     5.16974
_cell_length_c     11.60910
_cell_angle_alpha  90.33931
_cell_angle_beta   89.87435
_cell_angle_gamma  76.53833
_cell_volume       304.55608
_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 0.23066 0.19827 0.36195 1.00000
  Fe1 Fe 0.10254 0.08385 0.00209 1.00000
  Fe2 Fe 0.92443 0.93175 0.23316 1.00000
  Fe3 Fe 0.94716 0.94797 0.50843 1.00000
  Fe4 Fe 0.90363 0.88423 0.75976 1.00000
  Fe5 Fe 0.50917 0.50500 0.11857 1.00000
  Fe6 Fe 0.47729 0.46908 0.63564 1.00000
  Fe7 Fe 0.46589 0.51726 0.87634 1.00000
  Fe8 Fe 0.54541 0.53646 0.36889 1.00000
  O1 O 0.21484 0.82553 0.12674 1.00000
  O2 O 0.15704 0.76703 0.62778 1.00000
  O3 O 0.16257 0.81951 0.87929 1.00000
  O4 O 0.20060 0.82535 0.37713 1.00000
  O5 O 0.32655 0.33107 0.99882 1.00000
  O6 O 0.38474 0.36475 0.24502 1.00000
  O7 O 0.38823 0.36105 0.48463 1.00000
  O8 O 0.32651 0.34256 0.76441 1.00000
  O9 O 0.63570 0.65390 0.99552 1.00000
  O10 O 0.69689 0.70391 0.24815 1.00000
  O11 O 0.65046 0.66250 0.75522 1.00000
  O12 O 0.82613 0.21026 0.11987 1.00000
  O13 O 0.84825 0.20362 0.37526 1.00000
  O14 O 0.78322 0.15775 0.63347 1.00000
  F1 F 0.70144 0.71472 0.49834 1.00000
  F2 F 0.79899 0.19094 0.87772 1.00000

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