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Mn2Zn3Fe2

Alexandria ALEX

Alex-ID: agm010024286 · Space group: R-3m (#166)

Basic Information

Formula
Mn2Zn3Fe2
Alex-ID
agm010024286
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
91.53
ų
Cell a
6.5749
Å
Cell b
6.5749
Å
Cell c
6.5749
Å
α angle
36.84
°
β angle
36.84
°
γ angle
36.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Zn3Fe2
Mn
2.00 · 28.6%
Zn
3.00 · 42.9%
Fe
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
0.0965
eV/atom
Corrected total energy
-38.4239
eV
Raw total energy
-38.4239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
4.9583
Total magnetisation
10.8025
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Zn9Fe4 Mn Fe

Computed at

2024-05-29 20:13:41.145903

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: agm010024286).

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 agm010024286
data_agm010024286
_cell_length_a     6.57486
_cell_length_b     6.57486
_cell_length_c     6.57486
_cell_angle_alpha  36.84155
_cell_angle_beta   36.84155
_cell_angle_gamma  36.84155
_cell_volume       91.53358
_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 0.57014 0.57014 0.57014 1.00000
  Mn2 Mn 0.42986 0.42986 0.42986 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.71899 0.71899 0.71899 1.00000
  Zn3 Zn 0.28101 0.28101 0.28101 1.00000
  Fe1 Fe 0.85486 0.85486 0.85486 1.00000
  Fe2 Fe 0.14514 0.14514 0.14514 1.00000
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