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MnFe3Mo2

Alexandria ALEX

Alex-ID: agm005686417 · Space group: P6_3/mmc (#194)

Basic Information

Formula
MnFe3Mo2
Alex-ID
agm005686417
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
148.34
ų
Cell a
4.7124
Å
Cell b
4.7124
Å
Cell c
7.7134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnFe3Mo2
Mn
2.00 · 16.7%
Fe
6.00 · 50.0%
Mo
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0374
eV/atom
Corrected total energy
-112.8891
eV
Raw total energy
-112.8891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
10.5829
Total magnetisation
3.2458
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

MnFe3Mo2

Computed at

2023-08-22 18:48:28.095778

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: agm005686417).

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 agm005686417
data_agm005686417
_cell_length_a     4.71242
_cell_length_b     4.71242
_cell_length_c     7.71336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       148.34139
_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 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.17212 0.34424 0.25000 1.00000
  Fe2 Fe 0.34424 0.17212 0.75000 1.00000
  Fe3 Fe 0.82788 0.65576 0.75000 1.00000
  Fe4 Fe 0.17212 0.82788 0.25000 1.00000
  Fe5 Fe 0.82788 0.17212 0.75000 1.00000
  Fe6 Fe 0.65576 0.82788 0.25000 1.00000
  Mo1 Mo 0.66667 0.33333 0.43050 1.00000
  Mo2 Mo 0.33333 0.66667 0.56950 1.00000
  Mo3 Mo 0.33333 0.66667 0.93050 1.00000
  Mo4 Mo 0.66667 0.33333 0.06950 1.00000
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