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Mn4NbF12

Alexandria ALEX

Alex-ID: agm099543293 · Space group: P1 (#1)

Basic Information

Formula
Mn4NbF12
Alex-ID
agm099543293
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
279.15
ų
Cell a
3.9827
Å
Cell b
9.0613
Å
Cell c
8.0068
Å
α angle
91.26
°
β angle
79.26
°
γ angle
100.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4NbF12
Mn
4.00 · 23.5%
Nb
1.00 · 5.9%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-2.9850
eV/atom
Corrected total energy
-114.5399
eV
Raw total energy
-107.8165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0532
eV
DOS at Fermi level
1.1455
Total magnetisation
21.0015
μB

Additional Information

Prototype ID

AB4C12_1114_spg1

Decomposition

MnNbF6 MnF2

Computed at

2025-04-14 22:03:30

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: agm099543293).

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 agm099543293
data_agm099543293
_cell_length_a     3.98265
_cell_length_b     9.06128
_cell_length_c     8.00680
_cell_angle_alpha  91.26350
_cell_angle_beta   79.26105
_cell_angle_gamma  100.46051
_cell_volume       279.14957
_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 0.22801 0.77375 0.16128 1.00000
  Mn2 Mn 0.75046 0.57389 0.88424 1.00000
  Mn3 Mn 0.26728 0.94895 0.61350 1.00000
  Mn4 Mn 0.41902 0.60985 0.48756 1.00000
  Nb1 Nb 0.41548 0.22203 0.20138 1.00000
  F1 F 0.57775 0.33151 0.98221 1.00000
  F2 F 0.76362 0.76602 0.05737 1.00000
  F3 F 0.30591 0.13059 0.43468 1.00000
  F4 F 0.48255 0.83996 0.38595 1.00000
  F5 F 0.34584 0.01547 0.10471 1.00000
  F6 F 0.41592 0.41697 0.31830 1.00000
  F7 F 0.75302 0.97823 0.68094 1.00000
  F8 F 0.20549 0.57805 0.99756 1.00000
  F9 F 0.91436 0.21817 0.19987 1.00000
  F10 F 0.96518 0.63038 0.36829 1.00000
  F11 F 0.55620 0.49408 0.67310 1.00000
  F12 F 0.13391 0.72210 0.69904 1.00000
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