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Mn4FeCl

Alexandria ALEX

Alex-ID: agm005441183 · Space group: F-43m (#216)

Basic Information

Formula
Mn4FeCl
Alex-ID
agm005441183
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
77.02
ų
Cell a
4.7758
Å
Cell b
4.7758
Å
Cell c
4.7758
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4FeCl
Mn
4.00 · 66.7%
Fe
1.00 · 16.7%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
1.1275
eV/atom
Formation energy
0.7578
eV/atom
Corrected total energy
-41.8481
eV
Raw total energy
-41.8481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
9.3763
Total magnetisation
7.7349
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Mn Fe MnCl2

Computed at

2023-03-20 13:44:16.400988

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: agm005441183).

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 agm005441183
data_agm005441183
_cell_length_a     4.77576
_cell_length_b     4.77576
_cell_length_c     4.77576
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       77.02165
_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 0.62464 0.62464 0.62464 1.00000
  Mn2 Mn 0.62464 0.62464 0.12609 1.00000
  Mn3 Mn 0.62464 0.12609 0.62464 1.00000
  Mn4 Mn 0.12609 0.62464 0.62464 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.25000 0.25000 0.25000 1.00000
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