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Mn5F8

Alexandria ALEX

Alex-ID: agm005538599 · Space group: C2/m (#12)

Basic Information

Formula
Mn5F8
Alex-ID
agm005538599
Elements
2
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.68
ų
Cell a
6.6840
Å
Cell b
6.6840
Å
Cell c
5.9249
Å
α angle
108.05
°
β angle
105.63
°
γ angle
119.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5F8
Mn
5.00 · 38.5%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2656
eV/atom
Formation energy
-2.4883
eV/atom
Corrected total energy
-89.5600
eV
Raw total energy
-81.1558
eV

Electronic Structure

Indirect band gap
0.3533
eV
Direct band gap
0.6439
eV
DOS at Fermi level
-0.0107
Total magnetisation
24.9926
μB

Additional Information

Prototype ID

A5B8_41_spg12

Decomposition

MnF2 Mn

Computed at

2023-05-29 13:41:22.553517

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: agm005538599).

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 agm005538599
data_agm005538599
_cell_length_a     6.68401
_cell_length_b     6.68401
_cell_length_c     5.92492
_cell_angle_alpha  108.04524
_cell_angle_beta   105.63149
_cell_angle_gamma  119.11497
_cell_volume       189.67720
_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 0.75291 0.25291 0.50000 1.00000
  Mn3 Mn 0.24709 0.74709 0.50000 1.00000
  Mn4 Mn 0.64968 0.64013 0.28981 1.00000
  Mn5 Mn 0.35032 0.35987 0.71019 1.00000
  F1 F 0.31534 0.01087 0.32621 1.00000
  F2 F 0.68466 0.98913 0.67379 1.00000
  F3 F 0.82286 0.43670 0.25956 1.00000
  F4 F 0.17714 0.56330 0.74044 1.00000
  F5 F 0.87085 0.02960 0.30124 1.00000
  F6 F 0.72836 0.56961 0.69876 1.00000
  F7 F 0.27164 0.43039 0.30124 1.00000
  F8 F 0.12915 0.97040 0.69876 1.00000
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