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MnAl4Ru

Alexandria ALEX

Alex-ID: agm069215375 · Space group: C2/m (#12)

Basic Information

Formula
MnAl4Ru
Alex-ID
agm069215375
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
82.17
ų
Cell a
4.7934
Å
Cell b
4.7934
Å
Cell c
6.2986
Å
α angle
70.82
°
β angle
109.18
°
γ angle
142.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl4Ru
Mn
1.00 · 16.7%
Al
4.00 · 66.7%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.4456
eV/atom
Corrected total energy
-36.1012
eV
Raw total energy
-36.1012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
2.7931
Total magnetisation
0.9169
μB

Additional Information

Prototype ID

ABC4_634_spg8

Decomposition

Mn4Al11 Al2Ru MnAl

Computed at

2025-04-15 15:35:51

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: agm069215375).

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 agm069215375
data_agm069215375
_cell_length_a     4.79345
_cell_length_b     4.79345
_cell_length_c     6.29857
_cell_angle_alpha  70.81792
_cell_angle_beta   109.18208
_cell_angle_gamma  142.74948
_cell_volume       82.16671
_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
  Al1 Al 0.34260 0.65740 0.17549 1.00000
  Al2 Al 0.34413 0.65587 0.66771 1.00000
  Al3 Al 0.65740 0.34260 0.82451 1.00000
  Al4 Al 0.65587 0.34413 0.33229 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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