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MnCoF6

Alexandria ALEX

Alex-ID: agm077775263 · Space group: P2_1/c (#14)

Basic Information

Formula
MnCoF6
Alex-ID
agm077775263
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
214.81
ų
Cell a
5.1785
Å
Cell b
5.3645
Å
Cell c
9.1524
Å
α angle
90.00
°
β angle
122.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCoF6
Mn
2.00 · 12.5%
Co
2.00 · 12.5%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4896
eV/atom
Corrected total energy
-89.4666
eV
Raw total energy
-82.3569
eV

Electronic Structure

Indirect band gap
1.0474
eV
Direct band gap
1.0474
eV
DOS at Fermi level
-0.0053
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC6_44_spg14

Decomposition

MnCoF6

Computed at

2025-01-09 11:13:27

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: agm077775263).

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 agm077775263
data_agm077775263
_cell_length_a     5.17848
_cell_length_b     5.36455
_cell_length_c     9.15243
_cell_angle_alpha  90.00000
_cell_angle_beta   122.34514
_cell_angle_gamma  90.00000
_cell_volume       214.80589
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  F1 F 0.62993 0.01956 0.72800 1.00000
  F2 F 0.37007 0.98044 0.27200 1.00000
  F3 F 0.37007 0.51956 0.77200 1.00000
  F4 F 0.62993 0.48044 0.22800 1.00000
  F5 F 0.74880 0.80799 0.04897 1.00000
  F6 F 0.25120 0.19201 0.95103 1.00000
  F7 F 0.25120 0.30799 0.45103 1.00000
  F8 F 0.74880 0.69201 0.54897 1.00000
  F9 F 0.85637 0.29466 0.04638 1.00000
  F10 F 0.14363 0.70534 0.95362 1.00000
  F11 F 0.14363 0.79466 0.45362 1.00000
  F12 F 0.85637 0.20534 0.54638 1.00000
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