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MnMo4F12

Alexandria ALEX

Alex-ID: agm006009062 · Space group: Immm (#71)

Basic Information

Formula
MnMo4F12
Alex-ID
agm006009062
Elements
3
Sites
17
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
290.58
ų
Cell a
7.2353
Å
Cell b
7.2352
Å
Cell c
7.2352
Å
α angle
110.37
°
β angle
112.32
°
γ angle
105.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnMo4F12
Mn
1.00 · 5.9%
Mo
4.00 · 23.5%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.2371
eV/atom
Formation energy
-2.5421
eV/atom
Corrected total energy
-112.7557
eV
Raw total energy
-96.9509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
2.3828
Total magnetisation
19.0000
μB

Additional Information

Prototype ID

AB4C12_21_spg71

Decomposition

MoF3 Mo MnF2

Computed at

2023-08-08 10:44:39.870006

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: agm006009062).

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 agm006009062
data_agm006009062
_cell_length_a     7.23526
_cell_length_b     7.23525
_cell_length_c     7.23525
_cell_angle_alpha  110.36841
_cell_angle_beta   112.31761
_cell_angle_gamma  105.79539
_cell_volume       290.58486
_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 0.50000 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  Mo3 Mo 0.00000 0.00000 0.50000 1.00000
  Mo4 Mo 0.50000 0.50000 0.50000 1.00000
  F1 F 0.17383 0.70065 0.87448 1.00000
  F2 F 0.07884 0.75106 0.32778 1.00000
  F3 F 0.42328 0.75106 0.67222 1.00000
  F4 F 0.29672 0.10993 0.81321 1.00000
  F5 F 0.70328 0.51649 0.81321 1.00000
  F6 F 0.17383 0.29935 0.47317 1.00000
  F7 F 0.82617 0.70065 0.52683 1.00000
  F8 F 0.70328 0.89007 0.18679 1.00000
  F9 F 0.29672 0.48351 0.18679 1.00000
  F10 F 0.57672 0.24894 0.32778 1.00000
  F11 F 0.92116 0.24894 0.67222 1.00000
  F12 F 0.82617 0.29935 0.12552 1.00000
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