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Mg3Cr8CoO16

Alexandria ALEX

Alex-ID: agm021198534 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Mg3Cr8CoO16
Alex-ID
agm021198534
Elements
4
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
305.99
ų
Cell a
10.3990
Å
Cell b
10.3990
Å
Cell c
10.3990
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Cr8CoO16
Mg
3.00 · 10.7%
Cr
8.00 · 28.6%
Co
1.00 · 3.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4922
eV/atom
Corrected total energy
-238.0088
eV
Raw total energy
-208.7941
eV

Electronic Structure

Indirect band gap
2.9271
eV
Direct band gap
2.9632
eV
DOS at Fermi level
0.0000
Total magnetisation
26.9904
μB

Additional Information

Prototype ID

AB3C8D16_0_spg160

Decomposition

Mg3Cr8CoO16

Computed at

2024-10-25 06:27:04.304288

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: agm021198534).

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 agm021198534
data_agm021198534
_cell_length_a     10.39897
_cell_length_b     10.39897
_cell_length_c     10.39897
_cell_angle_alpha  33.55331
_cell_angle_beta   33.55331
_cell_angle_gamma  33.55331
_cell_volume       305.99151
_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 0.81246 0.81246 0.81246 1.00000
  Mg2 Mg 0.18775 0.18775 0.18775 1.00000
  Mg3 Mg 0.68729 0.68729 0.68729 1.00000
  Cr1 Cr 0.00031 0.00031 0.00031 1.00000
  Cr2 Cr 0.49989 0.49989 0.49989 1.00000
  Cr3 Cr 0.74955 0.74955 0.25058 1.00000
  Cr4 Cr 0.24983 0.24983 0.75044 1.00000
  Cr5 Cr 0.25058 0.74955 0.74955 1.00000
  Cr6 Cr 0.75044 0.24983 0.24983 1.00000
  Cr7 Cr 0.74955 0.25058 0.74955 1.00000
  Cr8 Cr 0.24983 0.75044 0.24983 1.00000
  Co1 Co 0.31254 0.31254 0.31254 1.00000
  O1 O 0.88058 0.88058 0.88058 1.00000
  O2 O 0.38054 0.38054 0.38054 1.00000
  O3 O 0.10823 0.10823 0.65304 1.00000
  O4 O 0.60838 0.60838 0.15257 1.00000
  O5 O 0.65304 0.10823 0.10823 1.00000
  O6 O 0.15257 0.60838 0.60838 1.00000
  O7 O 0.10823 0.65304 0.10823 1.00000
  O8 O 0.60838 0.15257 0.60838 1.00000
  O9 O 0.61931 0.61931 0.61931 1.00000
  O10 O 0.11960 0.11960 0.11960 1.00000
  O11 O 0.39160 0.39160 0.84699 1.00000
  O12 O 0.89168 0.89168 0.34755 1.00000
  O13 O 0.84699 0.39160 0.39160 1.00000
  O14 O 0.34755 0.89168 0.89168 1.00000
  O15 O 0.39160 0.84699 0.39160 1.00000
  O16 O 0.89168 0.34755 0.89168 1.00000
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