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MnF3

Alexandria ALEX

Alex-ID: agm005493423 · Space group: C2/m (#12)

Basic Information

Formula
MnF3
Alex-ID
agm005493423
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.41
ų
Cell a
5.2619
Å
Cell b
5.2619
Å
Cell c
4.9164
Å
α angle
89.61
°
β angle
89.61
°
γ angle
115.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnF3
Mn
2.00 · 25.0%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0883
eV/atom
Formation energy
-2.6892
eV/atom
Corrected total energy
-48.3763
eV
Raw total energy
-45.0146
eV

Electronic Structure

Indirect band gap
1.4356
eV
Direct band gap
1.4630
eV
DOS at Fermi level
-0.0001
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3_1717_spg162

Decomposition

MnF3

Computed at

2023-03-18 22:56:57.946291

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: agm005493423).

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 agm005493423
data_agm005493423
_cell_length_a     5.26193
_cell_length_b     5.26193
_cell_length_c     4.91638
_cell_angle_alpha  89.61466
_cell_angle_beta   89.61466
_cell_angle_gamma  115.93224
_cell_volume       122.40836
_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 0.66910 0.33090 0.50000 1.00000
  Mn2 Mn 0.33090 0.66910 0.50000 1.00000
  F1 F 0.64953 0.02696 0.71109 1.00000
  F2 F 0.02696 0.64953 0.71109 1.00000
  F3 F 0.38087 0.38087 0.71233 1.00000
  F4 F 0.61913 0.61913 0.28767 1.00000
  F5 F 0.97304 0.35047 0.28891 1.00000
  F6 F 0.35047 0.97304 0.28891 1.00000
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