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Mn9Ru2Pt

Alexandria ALEX

Alex-ID: agm045802177 · Space group: P4/mmm (#123)

Basic Information

Formula
Mn9Ru2Pt
Alex-ID
agm045802177
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
151.69
ų
Cell a
3.7093
Å
Cell b
3.7093
Å
Cell c
11.0247
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn9Ru2Pt
Mn
9.00 · 75.0%
Ru
2.00 · 16.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.0699
eV/atom
Corrected total energy
-108.0052
eV
Raw total energy
-108.0052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
12.7188
Total magnetisation
4.8163
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

MnRu3 Mn6RuPt Mn

Computed at

2024-12-05 11:19:38

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: agm045802177).

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 agm045802177
data_agm045802177
_cell_length_a     3.70933
_cell_length_b     3.70933
_cell_length_c     11.02473
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.69055
_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 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.33754 1.00000
  Mn3 Mn 0.50000 0.50000 0.66246 1.00000
  Mn4 Mn 0.50000 0.00000 0.17190 1.00000
  Mn5 Mn 0.50000 0.00000 0.50000 1.00000
  Mn6 Mn 0.50000 0.00000 0.82810 1.00000
  Mn7 Mn 0.00000 0.50000 0.17190 1.00000
  Mn8 Mn 0.00000 0.50000 0.50000 1.00000
  Mn9 Mn 0.00000 0.50000 0.82810 1.00000
  Ru1 Ru 0.00000 0.00000 0.33617 1.00000
  Ru2 Ru 0.00000 0.00000 0.66383 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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