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MnInF3

Alexandria ALEX

Alex-ID: agm005767232 · Space group: C2/m (#12)

Basic Information

Formula
MnInF3
Alex-ID
agm005767232
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.49
ų
Cell a
4.2139
Å
Cell b
6.0158
Å
Cell c
7.5540
Å
α angle
97.77
°
β angle
90.00
°
γ angle
110.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnInF3
Mn
2.00 · 20.0%
In
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-2.5160
eV/atom
Corrected total energy
-57.5613
eV
Raw total energy
-54.1996
eV

Electronic Structure

Indirect band gap
2.1209
eV
Direct band gap
2.5267
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9850
μB

Additional Information

Prototype ID

ABC3_1991_spg12

Decomposition

InF2 In MnF2

Computed at

2023-07-03 20:57:32.981181

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: agm005767232).

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 agm005767232
data_agm005767232
_cell_length_a     4.21393
_cell_length_b     6.01582
_cell_length_c     7.55400
_cell_angle_alpha  97.77355
_cell_angle_beta   90.00000
_cell_angle_gamma  110.50180
_cell_volume       177.48658
_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 0.13392 0.26784 0.91860 1.00000
  Mn2 Mn 0.86608 0.73216 0.08140 1.00000
  In1 In 0.38338 0.76677 0.61940 1.00000
  In2 In 0.61662 0.23323 0.38060 1.00000
  F1 F 0.94164 0.88327 0.83224 1.00000
  F2 F 0.05836 0.11673 0.16776 1.00000
  F3 F 0.67212 0.34424 0.96093 1.00000
  F4 F 0.32788 0.65576 0.03907 1.00000
  F5 F 0.82159 0.64319 0.34065 1.00000
  F6 F 0.17841 0.35681 0.65935 1.00000
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