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MgNi2H6Rh

Alexandria ALEX

Alex-ID: agm007690027 · Space group: P1 (#1)

Basic Information

Formula
MgNi2H6Rh
Alex-ID
agm007690027
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
80.27
ų
Cell a
4.3798
Å
Cell b
4.6308
Å
Cell c
4.9019
Å
α angle
85.56
°
β angle
113.92
°
γ angle
117.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNi2H6Rh
Mg
1.00 · 10.0%
Ni
2.00 · 20.0%
H
6.00 · 60.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.1729
eV/atom
Corrected total energy
-41.6816
eV
Raw total energy
-41.6816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_18_spg146

Decomposition

MgH5Rh2 Mg2H7Rh NiH

Computed at

2024-03-15 22:03:10.471197

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: agm007690027).

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 agm007690027
data_agm007690027
_cell_length_a     4.37979
_cell_length_b     4.63083
_cell_length_c     4.90192
_cell_angle_alpha  85.55693
_cell_angle_beta   113.91769
_cell_angle_gamma  117.00872
_cell_volume       80.27438
_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
  Mg1 Mg 0.81410 0.40667 0.23850 1.00000
  Ni1 Ni 0.61105 0.81486 0.44004 1.00000
  Ni2 Ni 0.46729 0.24304 0.62167 1.00000
  H1 H 0.32852 0.40327 0.29982 1.00000
  H2 H 0.24815 0.88286 0.39068 1.00000
  H3 H 0.32915 0.10521 0.88628 1.00000
  H4 H 0.73882 0.64099 0.76696 1.00000
  H5 H 0.83101 0.17208 0.70182 1.00000
  H6 H 0.61846 0.82567 0.11538 1.00000
  Rh1 Rh 0.01344 0.00536 0.03884 1.00000
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