Navigation

HEAS Data Platform · Materials Science Database

Mg2CoF6

Alexandria ALEX

Alex-ID: agm097456002 · Space group: P1 (#1)

Basic Information

Formula
Mg2CoF6
Alex-ID
agm097456002
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
101.05
ų
Cell a
3.6078
Å
Cell b
3.4937
Å
Cell c
8.0349
Å
α angle
93.76
°
β angle
90.77
°
γ angle
89.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CoF6
Mg
2.00 · 22.2%
Co
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1315
eV/atom
Formation energy
-3.2302
eV/atom
Corrected total energy
-47.9080
eV
Raw total energy
-46.0340
eV

Electronic Structure

Indirect band gap
3.2899
eV
Direct band gap
3.3232
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C6_696_spg121

Decomposition

MgCoF4 MgF2

Computed at

2025-04-06 22:12:19

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: agm097456002).

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 agm097456002
data_agm097456002
_cell_length_a     3.60780
_cell_length_b     3.49369
_cell_length_c     8.03493
_cell_angle_alpha  93.76320
_cell_angle_beta   90.76998
_cell_angle_gamma  89.47773
_cell_volume       101.04570
_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 0.13247 0.26165 0.07958 1.00000
  Mg2 Mg 0.84613 0.81362 0.41432 1.00000
  Co1 Co 0.62487 0.66153 0.75968 1.00000
  F1 F 0.63063 0.20173 0.97050 1.00000
  F2 F 0.33735 0.68210 0.51866 1.00000
  F3 F 0.79568 0.14237 0.64351 1.00000
  F4 F 0.21508 0.77729 0.19025 1.00000
  F5 F 0.13040 0.66709 0.87025 1.00000
  F6 F 0.78739 0.29261 0.30326 1.00000
Get direct link