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Mn2Al3Ru

Alexandria ALEX

Alex-ID: agm017708297 · Space group: Cmmm (#65)

Basic Information

Formula
Mn2Al3Ru
Alex-ID
agm017708297
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
159.61
ų
Cell a
6.5838
Å
Cell b
6.5838
Å
Cell c
6.1649
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Al3Ru
Mn
4.00 · 33.3%
Al
6.00 · 50.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-0.3982
eV/atom
Corrected total energy
-82.4821
eV
Raw total energy
-82.4821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
5.8081
Total magnetisation
9.1336
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Mn2Al Al2Ru

Computed at

2025-04-13 12:26:29

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: agm017708297).

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 agm017708297
data_agm017708297
_cell_length_a     6.58378
_cell_length_b     6.58378
_cell_length_c     6.16487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.32427
_cell_volume       159.60869
_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
  Mn3 Mn 0.33418 0.66582 0.00000 1.00000
  Mn4 Mn 0.66582 0.33418 0.00000 1.00000
  Al1 Al 0.82959 0.17041 0.25432 1.00000
  Al2 Al 0.50000 0.50000 0.75360 1.00000
  Al3 Al 0.17041 0.82959 0.74568 1.00000
  Al4 Al 0.82959 0.17041 0.74568 1.00000
  Al5 Al 0.17041 0.82959 0.25432 1.00000
  Al6 Al 0.50000 0.50000 0.24640 1.00000
  Ru1 Ru 0.33976 0.66024 0.50000 1.00000
  Ru2 Ru 0.66024 0.33976 0.50000 1.00000
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