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Mn5Be2FeMo2

Alexandria ALEX

Alex-ID: agm005143753 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mn5Be2FeMo2
Alex-ID
agm005143753
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
227.07
ų
Cell a
3.1067
Å
Cell b
8.5493
Å
Cell c
8.5493
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Be2FeMo2
Mn
10.00 · 50.0%
Be
4.00 · 20.0%
Fe
2.00 · 10.0%
Mo
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
0.0557
eV/atom
Corrected total energy
-165.7361
eV
Raw total energy
-165.7361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8991
Total magnetisation
14.0613
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Mn2Be Be2Fe Mn3FeMo2 Be2Mo

Computed at

2022-07-14 15:32:00.621053

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: agm005143753).

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 agm005143753
data_agm005143753
_cell_length_a     3.10667
_cell_length_b     8.54928
_cell_length_c     8.54928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.06739
_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 0.50000 0.20564 0.06548 1.00000
  Mn2 Mn 0.50000 0.79436 0.93452 1.00000
  Mn3 Mn 0.50000 0.06548 0.79436 1.00000
  Mn4 Mn 0.50000 0.70564 0.43452 1.00000
  Mn5 Mn 0.50000 0.93452 0.20564 1.00000
  Mn6 Mn 0.50000 0.29436 0.56548 1.00000
  Mn7 Mn 0.50000 0.56548 0.70564 1.00000
  Mn8 Mn 0.50000 0.43452 0.29436 1.00000
  Mn9 Mn 0.50000 0.50000 0.00000 1.00000
  Mn10 Mn 0.50000 0.00000 0.50000 1.00000
  Be1 Be 0.00000 0.12335 0.62335 1.00000
  Be2 Be 0.00000 0.87665 0.37665 1.00000
  Be3 Be 0.00000 0.62335 0.87665 1.00000
  Be4 Be 0.00000 0.37665 0.12335 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.67391 0.17391 1.00000
  Mo2 Mo 0.00000 0.32609 0.82609 1.00000
  Mo3 Mo 0.00000 0.17391 0.32609 1.00000
  Mo4 Mo 0.00000 0.82609 0.67391 1.00000
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