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Mn3HRu

Alexandria ALEX

Alex-ID: agm007626484 · Space group: C2/m (#12)

Basic Information

Formula
Mn3HRu
Alex-ID
agm007626484
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.22
ų
Cell a
5.3734
Å
Cell b
5.3734
Å
Cell c
4.2562
Å
α angle
90.00
°
β angle
90.00
°
γ angle
58.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3HRu
Mn
6.00 · 60.0%
H
2.00 · 20.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
0.0181
eV/atom
Corrected total energy
-79.8674
eV
Raw total energy
-79.8674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
10.4655
Total magnetisation
-1.6244
μB

Additional Information

Prototype ID

ABC3_4857_spg12

Decomposition

Mn2H Mn MnRu3

Computed at

2024-05-14 02:10:19.106003

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: agm007626484).

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 agm007626484
data_agm007626484
_cell_length_a     5.37339
_cell_length_b     5.37339
_cell_length_c     4.25619
_cell_angle_alpha  89.99998
_cell_angle_beta   89.99998
_cell_angle_gamma  58.89095
_cell_volume       105.21708
_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 0.66220 0.66220 0.78334 1.00000
  Mn2 Mn 0.15888 0.68644 0.75258 1.00000
  Mn3 Mn 0.33780 0.33780 0.21666 1.00000
  Mn4 Mn 0.84112 0.31356 0.24742 1.00000
  Mn5 Mn 0.31356 0.84112 0.24742 1.00000
  Mn6 Mn 0.68644 0.15888 0.75258 1.00000
  H1 H 0.66299 0.66299 0.37631 1.00000
  H2 H 0.33701 0.33701 0.62369 1.00000
  Ru1 Ru 0.84393 0.84393 0.24792 1.00000
  Ru2 Ru 0.15607 0.15607 0.75208 1.00000
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