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MnAl5(Fe2Co5)2

Alexandria ALEX

Alex-ID: agm021309296 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
MnAl5(Fe2Co5)2
Alex-ID
agm021309296
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
231.07
ų
Cell a
16.6100
Å
Cell b
16.6100
Å
Cell c
16.6100
Å
α angle
13.93
°
β angle
13.93
°
γ angle
13.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl5(Fe2Co5)2
Mn
1.00 · 5.0%
Al
5.00 · 25.0%
Fe
4.00 · 20.0%
Co
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3637
eV/atom
Corrected total energy
-140.0810
eV
Raw total energy
-140.0810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
5.8387
Total magnetisation
23.9492
μB

Additional Information

Prototype ID

AB4C5D10_5_spg166

Decomposition

MnAlCo2 AlFeCo2

Computed at

2024-12-02 20:32:22

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: agm021309296).

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 agm021309296
data_agm021309296
_cell_length_a     16.60997
_cell_length_b     16.60997
_cell_length_c     16.60997
_cell_angle_alpha  13.92809
_cell_angle_beta   13.92809
_cell_angle_gamma  13.92809
_cell_volume       231.06648
_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 0.00000 1.00000
  Al1 Al 0.69960 0.69960 0.69960 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.10003 0.10003 0.10003 1.00000
  Al4 Al 0.30040 0.30040 0.30040 1.00000
  Al5 Al 0.89997 0.89997 0.89997 1.00000
  Fe1 Fe 0.60009 0.60009 0.60009 1.00000
  Fe2 Fe 0.20005 0.20005 0.20005 1.00000
  Fe3 Fe 0.79995 0.79995 0.79995 1.00000
  Fe4 Fe 0.39991 0.39991 0.39991 1.00000
  Co1 Co 0.05047 0.05047 0.05047 1.00000
  Co2 Co 0.85001 0.85001 0.85001 1.00000
  Co3 Co 0.45011 0.45011 0.45011 1.00000
  Co4 Co 0.64945 0.64945 0.64945 1.00000
  Co5 Co 0.24994 0.24994 0.24994 1.00000
  Co6 Co 0.35055 0.35055 0.35055 1.00000
  Co7 Co 0.14999 0.14999 0.14999 1.00000
  Co8 Co 0.75006 0.75006 0.75006 1.00000
  Co9 Co 0.94953 0.94953 0.94953 1.00000
  Co10 Co 0.54989 0.54989 0.54989 1.00000
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