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MnNi2H6Ru

Alexandria ALEX

Alex-ID: agm007444599 · Space group: R3 (#146)

Basic Information

Formula
MnNi2H6Ru
Alex-ID
agm007444599
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
71.03
ų
Cell a
4.4541
Å
Cell b
4.4539
Å
Cell c
4.8809
Å
α angle
62.71
°
β angle
62.76
°
γ angle
59.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi2H6Ru
Mn
1.00 · 10.0%
Ni
2.00 · 20.0%
H
6.00 · 60.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.0200
eV/atom
Corrected total energy
-49.6511
eV
Raw total energy
-49.6511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
4.1604
Total magnetisation
3.4916
μB

Additional Information

Prototype ID

ABC2D6_732_spg1

Decomposition

NiH4 Mn2H3Ru MnNi4H5 Ru

Computed at

2024-03-15 22:31:20.180001

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: agm007444599).

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 agm007444599
data_agm007444599
_cell_length_a     4.45414
_cell_length_b     4.45388
_cell_length_c     4.88089
_cell_angle_alpha  62.70614
_cell_angle_beta   62.75848
_cell_angle_gamma  59.77473
_cell_volume       71.02953
_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 0.18014 0.26517 0.37462 1.00000
  Ni1 Ni 0.38796 0.47296 0.74710 1.00000
  Ni2 Ni 0.59952 0.68437 0.11796 1.00000
  H1 H 0.17686 0.72971 0.34987 1.00000
  H2 H 0.74891 0.46620 0.79148 1.00000
  H3 H 0.98927 0.83612 0.79192 1.00000
  H4 H 0.38164 0.07505 0.79013 1.00000
  H5 H 0.64588 0.82873 0.34922 1.00000
  H6 H 0.74500 0.26095 0.34866 1.00000
  Ru1 Ru 0.95944 0.04379 0.03650 1.00000
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