Mg3(Fe11O18)2

Alexandria ALEX

Alex-ID: agm005238640 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Mg3(Fe11O18)2

Alex-ID

agm005238640

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

570.72

Å³

Cell a

5.3552

Cell b

5.3513

Cell c

32.1333

α angle

54.71

β angle

54.65

γ angle

54.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg3(Fe11O18)2

3.00 · 4.9%

22.00 · 36.1%

36.00 · 59.0%

Energy & Stability

Energy above hull

0.5941

eV/atom

Formation energy

-1.3561

eV/atom

Corrected total energy

-452.1834

Raw total energy

-366.7750

Electronic Structure

Indirect band gap

1.7893

Direct band gap

1.9144

DOS at Fermi level

0.0000

Total magnetisation

2.0315

μB

Additional Information

Prototype ID

A3B22C36_1_spg2

Decomposition

Fe2O3 MgO

Computed at

2024-10-13 00:44:31

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: agm005238640).

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 agm005238640
data_agm005238640
_cell_length_a     5.35521
_cell_length_b     5.35127
_cell_length_c     32.13333
_cell_angle_alpha  54.71222
_cell_angle_beta   54.65131
_cell_angle_gamma  54.73193
_cell_volume       570.72233
_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 0.32990 0.33504 0.88577 1.00000
  Mg2 Mg 0.50000 0.50000 0.91667 1.00000
  Mg3 Mg 0.67010 0.66496 0.94756 1.00000
  Fe1 Fe 0.14878 0.15841 0.03125 1.00000
  Fe2 Fe 0.35460 0.35201 0.06156 1.00000
  Fe3 Fe 0.15571 0.15463 0.19449 1.00000
  Fe4 Fe 0.35055 0.34979 0.22660 1.00000
  Fe5 Fe 0.65729 0.65621 0.11213 1.00000
  Fe6 Fe 0.15208 0.15251 0.35934 1.00000
  Fe7 Fe 0.85200 0.84922 0.14443 1.00000
  Fe8 Fe 0.34818 0.34785 0.39176 1.00000
  Fe9 Fe 0.65425 0.65296 0.27696 1.00000
  Fe10 Fe 0.15063 0.15153 0.52421 1.00000
  Fe11 Fe 0.84937 0.84847 0.30913 1.00000
  Fe12 Fe 0.34575 0.34704 0.55637 1.00000
  Fe13 Fe 0.65182 0.65215 0.44157 1.00000
  Fe14 Fe 0.14800 0.15078 0.68890 1.00000
  Fe15 Fe 0.84792 0.84749 0.47399 1.00000
  Fe16 Fe 0.34271 0.34379 0.72120 1.00000
  Fe17 Fe 0.64945 0.65021 0.60674 1.00000
  Fe18 Fe 0.15862 0.14787 0.85402 1.00000
  Fe19 Fe 0.84429 0.84537 0.63885 1.00000
  Fe20 Fe 0.64540 0.64799 0.77177 1.00000
  Fe21 Fe 0.85122 0.84159 0.80209 1.00000
  Fe22 Fe 0.84138 0.85213 0.97932 1.00000
  O1 O 0.05903 0.75221 0.07800 1.00000
  O2 O 0.44988 0.05688 0.12821 1.00000
  O3 O 0.75374 0.44771 0.01639 1.00000
  O4 O 0.25485 0.55775 0.16008 1.00000
  O5 O 0.55858 0.95310 0.04560 1.00000
  O6 O 0.05669 0.75195 0.24267 1.00000
  O7 O 0.95231 0.25076 0.09707 1.00000
  O8 O 0.44734 0.05492 0.29310 1.00000
  O9 O 0.75270 0.44726 0.17900 1.00000
  O10 O 0.25130 0.55452 0.32505 1.00000
  O11 O 0.55681 0.94766 0.21071 1.00000
  O12 O 0.05493 0.75025 0.40740 1.00000
  O13 O 0.94738 0.25048 0.26116 1.00000
  O14 O 0.44633 0.05284 0.45785 1.00000
  O15 O 0.75039 0.44434 0.34360 1.00000
  O16 O 0.24961 0.55566 0.48973 1.00000
  O17 O 0.55367 0.94716 0.37548 1.00000
  O18 O 0.05262 0.74952 0.57218 1.00000
  O19 O 0.94507 0.24975 0.42593 1.00000
  O20 O 0.44319 0.05234 0.62262 1.00000
  O21 O 0.74870 0.44548 0.50828 1.00000
  O22 O 0.24730 0.55274 0.65433 1.00000
  O23 O 0.55266 0.94508 0.54023 1.00000
  O24 O 0.04769 0.74924 0.73627 1.00000
  O25 O 0.94331 0.24805 0.59066 1.00000
  O26 O 0.44142 0.04690 0.78774 1.00000
  O27 O 0.74515 0.44225 0.67325 1.00000
  O28 O 0.24626 0.55229 0.81695 1.00000
  O29 O 0.55012 0.94312 0.70513 1.00000
  O30 O 0.07651 0.74724 0.90778 1.00000
  O31 O 0.94097 0.24779 0.75533 1.00000
  O32 O 0.43577 0.07560 0.96261 1.00000
  O33 O 0.74592 0.43822 0.84108 1.00000
  O34 O 0.25408 0.56178 0.99225 1.00000
  O35 O 0.56423 0.92440 0.87073 1.00000
  O36 O 0.92349 0.25276 0.92555 1.00000

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