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MnRu

Alexandria ALEX

Alex-ID: agm005490970 · Space group: P6_3/mmc (#194)

Basic Information

Formula
MnRu
Alex-ID
agm005490970
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
109.32
ų
Cell a
4.0383
Å
Cell b
4.0383
Å
Cell c
7.7405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnRu
Mn
4.00 · 50.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2562
eV/atom
Formation energy
0.2541
eV/atom
Corrected total energy
-71.7485
eV
Raw total energy
-71.7485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.3967
Total magnetisation
3.2223
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

MnRu3 Mn

Computed at

2023-03-19 02:16:33.989816

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: agm005490970).

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 agm005490970
data_agm005490970
_cell_length_a     4.03833
_cell_length_b     4.03833
_cell_length_c     7.74049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       109.32087
_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 0.25000 1.00000
  Mn2 Mn 0.00000 0.00000 0.75000 1.00000
  Mn3 Mn 0.33333 0.66667 0.75000 1.00000
  Mn4 Mn 0.66667 0.33333 0.25000 1.00000
  Ru1 Ru 0.33333 0.66667 0.07498 1.00000
  Ru2 Ru 0.66667 0.33333 0.57498 1.00000
  Ru3 Ru 0.66667 0.33333 0.92502 1.00000
  Ru4 Ru 0.33333 0.66667 0.42502 1.00000
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