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Mg3Fe8CoO16

Alexandria ALEX

Alex-ID: agm021069148 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Mg3Fe8CoO16
Alex-ID
agm021069148
Elements
4
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
301.21
ų
Cell a
10.3309
Å
Cell b
10.3309
Å
Cell c
10.3309
Å
α angle
33.63
°
β angle
33.63
°
γ angle
33.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Fe8CoO16
Mg
3.00 · 10.7%
Fe
8.00 · 28.6%
Co
1.00 · 3.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
-1.9036
eV/atom
Corrected total energy
-212.2402
eV
Raw total energy
-177.2655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9103
Total magnetisation
28.9978
μB

Additional Information

Prototype ID

AB3C8D16_0_spg160

Decomposition

Mg2CoO3 Mg5CoO6 Fe2O3

Computed at

2025-01-21 10:35:05

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: agm021069148).

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 agm021069148
data_agm021069148
_cell_length_a     10.33095
_cell_length_b     10.33095
_cell_length_c     10.33095
_cell_angle_alpha  33.62601
_cell_angle_beta   33.62601
_cell_angle_gamma  33.62601
_cell_volume       301.21112
_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 0.81093 0.81093 0.81093 1.00000
  Mg2 Mg 0.18596 0.18596 0.18596 1.00000
  Mg3 Mg 0.68952 0.68952 0.68952 1.00000
  Fe1 Fe 0.00189 0.00189 0.00189 1.00000
  Fe2 Fe 0.49842 0.49842 0.49842 1.00000
  Fe3 Fe 0.74885 0.74885 0.25151 1.00000
  Fe4 Fe 0.25025 0.25025 0.75001 1.00000
  Fe5 Fe 0.74885 0.25151 0.74885 1.00000
  Fe6 Fe 0.25025 0.75001 0.25025 1.00000
  Fe7 Fe 0.25151 0.74885 0.74885 1.00000
  Fe8 Fe 0.75001 0.25025 0.25025 1.00000
  Co1 Co 0.31429 0.31429 0.31429 1.00000
  O1 O 0.87918 0.87918 0.87918 1.00000
  O2 O 0.38253 0.38253 0.38253 1.00000
  O3 O 0.11064 0.11064 0.65102 1.00000
  O4 O 0.60651 0.60651 0.14913 1.00000
  O5 O 0.11064 0.65102 0.11064 1.00000
  O6 O 0.60651 0.14913 0.60651 1.00000
  O7 O 0.65102 0.11064 0.11064 1.00000
  O8 O 0.14913 0.60651 0.60651 1.00000
  O9 O 0.62100 0.62100 0.62100 1.00000
  O10 O 0.11769 0.11769 0.11769 1.00000
  O11 O 0.38837 0.38837 0.85129 1.00000
  O12 O 0.89394 0.89394 0.34973 1.00000
  O13 O 0.38837 0.85129 0.38837 1.00000
  O14 O 0.89394 0.34973 0.89394 1.00000
  O15 O 0.85129 0.38837 0.38837 1.00000
  O16 O 0.34973 0.89394 0.89394 1.00000
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