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MnAl7Co8

Alexandria ALEX

Alex-ID: agm052804544 · Space group: R-3m (#166)

Basic Information

Formula
MnAl7Co8
Alex-ID
agm052804544
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.92
ų
Cell a
13.3883
Å
Cell b
13.3883
Å
Cell c
13.3883
Å
α angle
17.34
°
β angle
17.34
°
γ angle
17.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl7Co8
Mn
1.00 · 6.3%
Al
7.00 · 43.8%
Co
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.5244
eV/atom
Corrected total energy
-100.7683
eV
Raw total energy
-100.7683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8348
Total magnetisation
4.6591
μB

Additional Information

Prototype ID

AB7C8_5_spg166

Decomposition

MnAlCo2 AlCo

Computed at

2024-09-13 11:17:57.051594

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: agm052804544).

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 agm052804544
data_agm052804544
_cell_length_a     13.38828
_cell_length_b     13.38828
_cell_length_c     13.38828
_cell_angle_alpha  17.33533
_cell_angle_beta   17.33533
_cell_angle_gamma  17.33533
_cell_volume       185.92207
_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 0.87496 0.87496 0.87496 1.00000
  Al2 Al 0.62577 0.62577 0.62577 1.00000
  Al3 Al 0.37423 0.37423 0.37423 1.00000
  Al4 Al 0.12504 0.12504 0.12504 1.00000
  Al5 Al 0.75011 0.75011 0.75011 1.00000
  Al6 Al 0.50000 0.50000 0.50000 1.00000
  Al7 Al 0.24989 0.24989 0.24989 1.00000
  Co1 Co 0.18738 0.18738 0.18738 1.00000
  Co2 Co 0.93713 0.93713 0.93713 1.00000
  Co3 Co 0.68797 0.68797 0.68797 1.00000
  Co4 Co 0.43777 0.43777 0.43777 1.00000
  Co5 Co 0.56223 0.56223 0.56223 1.00000
  Co6 Co 0.31203 0.31203 0.31203 1.00000
  Co7 Co 0.06287 0.06287 0.06287 1.00000
  Co8 Co 0.81262 0.81262 0.81262 1.00000
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