Navigation

HEAS Data Platform · Materials Science Database

Mn7Cl12F

Alexandria ALEX

Alex-ID: agm005805202 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Mn7Cl12F
Alex-ID
agm005805202
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
476.46
ų
Cell a
8.3723
Å
Cell b
8.3723
Å
Cell c
8.3723
Å
α angle
107.88
°
β angle
107.88
°
γ angle
107.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn7Cl12F
Mn
7.00 · 35.0%
Cl
12.00 · 60.0%
F
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6331
eV/atom
Corrected total energy
-113.3166
eV
Raw total energy
-101.5506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1241
eV
DOS at Fermi level
2.0654
Total magnetisation
34.2446
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Mn7Cl12F

Computed at

2023-07-15 18:32:45.043941

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: agm005805202).

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 agm005805202
data_agm005805202
_cell_length_a     8.37227
_cell_length_b     8.37227
_cell_length_c     8.37227
_cell_angle_alpha  107.88398
_cell_angle_beta   107.88396
_cell_angle_gamma  107.88398
_cell_volume       476.46081
_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 0.97086 0.65593 0.88550 1.00000
  Mn2 Mn 0.34407 0.11450 0.02914 1.00000
  Mn3 Mn 0.11450 0.02914 0.34407 1.00000
  Mn4 Mn 0.50000 0.50000 0.50000 1.00000
  Mn5 Mn 0.88550 0.97086 0.65593 1.00000
  Mn6 Mn 0.65593 0.88550 0.97086 1.00000
  Mn7 Mn 0.02914 0.34407 0.11450 1.00000
  Cl1 Cl 0.92256 0.30869 0.78785 1.00000
  Cl2 Cl 0.69131 0.21215 0.07744 1.00000
  Cl3 Cl 0.43966 0.15567 0.36993 1.00000
  Cl4 Cl 0.84433 0.63007 0.56034 1.00000
  Cl5 Cl 0.21215 0.07744 0.69131 1.00000
  Cl6 Cl 0.63007 0.56034 0.84433 1.00000
  Cl7 Cl 0.36993 0.43966 0.15567 1.00000
  Cl8 Cl 0.78785 0.92256 0.30869 1.00000
  Cl9 Cl 0.15567 0.36993 0.43966 1.00000
  Cl10 Cl 0.56034 0.84433 0.63007 1.00000
  Cl11 Cl 0.30869 0.78785 0.92256 1.00000
  Cl12 Cl 0.07744 0.69131 0.21215 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
Get direct link