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MnGeF4

Alexandria ALEX

Alex-ID: agm003733320 · Space group: Pmn2_1 (#31)

Basic Information

Formula
MnGeF4
Alex-ID
agm003733320
Elements
3
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
185.83
ų
Cell a
5.5175
Å
Cell b
5.7003
Å
Cell c
5.9084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGeF4
Mn
2.00 · 16.7%
Ge
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-2.6145
eV/atom
Corrected total energy
-70.3118
eV
Raw total energy
-66.9501
eV

Electronic Structure

Indirect band gap
3.6648
eV
Direct band gap
4.0331
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9998
μB

Additional Information

Prototype ID

ABC4_1566_spg31

Decomposition

GeF2 MnF2

Computed at

2022-04-18 12:09:52.267515

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: agm003733320).

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 agm003733320
data_agm003733320
_cell_length_a     5.51750
_cell_length_b     5.70029
_cell_length_c     5.90837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.82605
_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 0.09791 0.95980 0.00000 1.00000
  Mn2 Mn 0.59791 0.04020 0.50000 1.00000
  Ge1 Ge 0.52475 0.40735 0.00000 1.00000
  Ge2 Ge 0.02475 0.59265 0.50000 1.00000
  F1 F 0.19516 0.61514 0.00000 1.00000
  F2 F 0.82567 0.20046 0.00000 1.00000
  F3 F 0.36422 0.17134 0.78948 1.00000
  F4 F 0.86422 0.82866 0.71052 1.00000
  F5 F 0.32567 0.79954 0.50000 1.00000
  F6 F 0.69516 0.38486 0.50000 1.00000
  F7 F 0.86422 0.82866 0.28948 1.00000
  F8 F 0.36422 0.17134 0.21052 1.00000
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