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Mg(FeO2)2

Alexandria ALEX

Alex-ID: agm005237654 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Mg(FeO2)2
Alex-ID
agm005237654
Elements
3
Sites
56
Space group
Cm (#8)
Crystal system
monoclinic
Volume
581.99
ų
Cell a
5.9160
Å
Cell b
5.9160
Å
Cell c
19.5078
Å
α angle
81.36
°
β angle
81.36
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(FeO2)2
Mg
8.00 · 14.3%
Fe
16.00 · 28.6%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.2666
eV/atom
Formation energy
-1.9139
eV/atom
Corrected total energy
-414.0034
eV
Raw total energy
-347.8021
eV

Electronic Structure

Indirect band gap
1.0861
eV
Direct band gap
1.1297
eV
DOS at Fermi level
-0.0114
Total magnetisation
-17.9911
μB

Additional Information

Prototype ID

AB2C4_4_spg8

Decomposition

Fe2O3 MgO

Computed at

2023-01-01 22:41:51.177679

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: agm005237654).

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 agm005237654
data_agm005237654
_cell_length_a     5.91604
_cell_length_b     5.91604
_cell_length_c     19.50781
_cell_angle_alpha  81.36119
_cell_angle_beta   81.36119
_cell_angle_gamma  59.94085
_cell_volume       581.98832
_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 0.84645 0.84645 0.96963 1.00000
  Mg2 Mg 0.37314 0.37314 0.87608 1.00000
  Mg3 Mg 0.60383 0.60383 0.71842 1.00000
  Mg4 Mg 0.12873 0.12873 0.62521 1.00000
  Mg5 Mg 0.87597 0.87597 0.37492 1.00000
  Mg6 Mg 0.00126 0.00126 0.50065 1.00000
  Mg7 Mg 0.62570 0.62570 0.12419 1.00000
  Mg8 Mg 0.75060 0.75060 0.24917 1.00000
  Fe1 Fe 0.37142 0.86495 0.87663 1.00000
  Fe2 Fe 0.25139 0.25139 0.74896 1.00000
  Fe3 Fe 0.86495 0.37142 0.87663 1.00000
  Fe4 Fe 0.35254 0.35254 0.46608 1.00000
  Fe5 Fe 0.13131 0.62441 0.62542 1.00000
  Fe6 Fe 0.89623 0.89623 0.78161 1.00000
  Fe7 Fe 0.10044 0.10044 0.21707 1.00000
  Fe8 Fe 0.62441 0.13131 0.62542 1.00000
  Fe9 Fe 0.87630 0.37616 0.37490 1.00000
  Fe10 Fe 0.65133 0.65133 0.53376 1.00000
  Fe11 Fe 0.37616 0.87630 0.37490 1.00000
  Fe12 Fe 0.12408 0.62535 0.12391 1.00000
  Fe13 Fe 0.62535 0.12408 0.12391 1.00000
  Fe14 Fe 0.40040 0.40040 0.28260 1.00000
  Fe15 Fe 0.49795 0.49795 0.99843 1.00000
  Fe16 Fe 0.14791 0.14791 0.03097 1.00000
  O1 O 0.67657 0.22129 0.93696 1.00000
  O2 O 0.56423 0.56423 0.82179 1.00000
  O3 O 0.22129 0.67657 0.93696 1.00000
  O4 O 0.67051 0.67051 0.93496 1.00000
  O5 O 0.06112 0.06112 0.81877 1.00000
  O6 O 0.43397 0.97812 0.68569 1.00000
  O7 O 0.53096 0.06128 0.81510 1.00000
  O8 O 0.32017 0.32017 0.56738 1.00000
  O9 O 0.97812 0.43397 0.68569 1.00000
  O10 O 0.17802 0.17802 0.93279 1.00000
  O11 O 0.43334 0.43334 0.68199 1.00000
  O12 O 0.06128 0.53096 0.81510 1.00000
  O13 O 0.19106 0.71190 0.43330 1.00000
  O14 O 0.81854 0.81854 0.56920 1.00000
  O15 O 0.29298 0.81359 0.56708 1.00000
  O16 O 0.06768 0.06768 0.31846 1.00000
  O17 O 0.71190 0.19106 0.43330 1.00000
  O18 O 0.93584 0.93584 0.68220 1.00000
  O19 O 0.18317 0.18317 0.43218 1.00000
  O20 O 0.81359 0.29298 0.56708 1.00000
  O21 O 0.56899 0.56899 0.31688 1.00000
  O22 O 0.94102 0.45714 0.18247 1.00000
  O23 O 0.04173 0.56105 0.31577 1.00000
  O24 O 0.81542 0.81542 0.07221 1.00000
  O25 O 0.45714 0.94102 0.18247 1.00000
  O26 O 0.68460 0.68460 0.43131 1.00000
  O27 O 0.93339 0.93339 0.18157 1.00000
  O28 O 0.56105 0.04173 0.31577 1.00000
  O29 O 0.32219 0.32219 0.06347 1.00000
  O30 O 0.78574 0.31199 0.06154 1.00000
  O31 O 0.43456 0.43456 0.17956 1.00000
  O32 O 0.31199 0.78574 0.06154 1.00000
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