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Mn2ClF3

Alexandria ALEX

Alex-ID: agm005598549 · Space group: P-3m1 (#164)

Basic Information

Formula
Mn2ClF3
Alex-ID
agm005598549
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
224.69
ų
Cell a
5.5296
Å
Cell b
6.8499
Å
Cell c
6.8499
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2ClF3
Mn
4.00 · 33.3%
Cl
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-2.6057
eV/atom
Corrected total energy
-78.9777
eV
Raw total energy
-72.2543
eV

Electronic Structure

Indirect band gap
3.4631
eV
Direct band gap
3.4999
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

AB2C3_26_spg164

Decomposition

Mn2Cl3F MnF2

Computed at

2023-08-17 19:10:33.655233

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: agm005598549).

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 agm005598549
data_agm005598549
_cell_length_a     5.52956
_cell_length_b     6.84985
_cell_length_c     6.84985
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00004
_cell_angle_gamma  90.00000
_cell_volume       224.69012
_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 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.29032 0.66667 0.33333 1.00000
  Cl2 Cl 0.70968 0.33333 0.66667 1.00000
  F1 F 0.83724 0.33773 0.16886 1.00000
  F2 F 0.83724 0.83114 0.66227 1.00000
  F3 F 0.83724 0.83114 0.16886 1.00000
  F4 F 0.16276 0.16886 0.83114 1.00000
  F5 F 0.16276 0.66227 0.83114 1.00000
  F6 F 0.16276 0.16886 0.33773 1.00000
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