Navigation

HEAS Data Platform · Materials Science Database

MgCoF6

Alexandria ALEX

Alex-ID: agm002148604 · Space group: R-3 (#148)

Basic Information

Formula
MgCoF6
Alex-ID
agm002148604
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
94.65
ų
Cell a
4.9985
Å
Cell b
4.9985
Å
Cell c
5.2413
Å
α angle
61.52
°
β angle
61.51
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCoF6
Mg
1.00 · 12.5%
Co
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-2.6025
eV/atom
Corrected total energy
-38.0615
eV
Raw total energy
-36.1875
eV

Electronic Structure

Indirect band gap
1.4377
eV
Direct band gap
1.6023
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC6_1_spg225

Decomposition

CoF4 MgF2

Computed at

2018-05-29 02:59:18

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: agm002148604).

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 agm002148604
data_agm002148604
_cell_length_a     4.99849
_cell_length_b     4.99851
_cell_length_c     5.24133
_cell_angle_alpha  61.51527
_cell_angle_beta   61.51009
_cell_angle_gamma  59.98621
_cell_volume       94.64964
_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 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  F1 F 0.76868 0.11086 0.76253 1.00000
  F2 F 0.35811 0.76855 0.76253 1.00000
  F3 F 0.88914 0.64194 0.23735 1.00000
  F4 F 0.64189 0.23145 0.23747 1.00000
  F5 F 0.23132 0.88914 0.23747 1.00000
  F6 F 0.11086 0.35806 0.76265 1.00000
Get direct link