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MnZnFe

Alexandria ALEX

Alex-ID: agm005673181 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
MnZnFe
Alex-ID
agm005673181
Elements
3
Sites
6
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
72.83
ų
Cell a
2.9777
Å
Cell b
2.4934
Å
Cell c
12.8496
Å
α angle
104.21
°
β angle
89.98
°
γ angle
126.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZnFe
Mn
2.00 · 33.3%
Zn
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
0.1075
eV/atom
Corrected total energy
-37.1760
eV
Raw total energy
-37.1760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
6.0337
Total magnetisation
6.2271
μB

Additional Information

Prototype ID

ABC_2235_spg1

Decomposition

Zn9Fe4 Mn Fe

Computed at

2023-06-19 10:53:44.435888

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: agm005673181).

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 agm005673181
data_agm005673181
_cell_length_a     2.97773
_cell_length_b     2.49338
_cell_length_c     12.84963
_cell_angle_alpha  104.20930
_cell_angle_beta   89.98074
_cell_angle_gamma  126.69347
_cell_volume       72.83212
_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 0.94615 0.96489 0.53343 1.00000
  Mn2 Mn 0.59433 0.26249 0.68513 1.00000
  Zn1 Zn 0.62530 0.32365 0.20425 1.00000
  Zn2 Zn 0.91508 0.90421 0.01428 1.00000
  Fe1 Fe 0.25151 0.57705 0.84470 1.00000
  Fe2 Fe 0.28926 0.65069 0.37386 1.00000
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