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MgNiH6Rh

Alexandria ALEX

Alex-ID: agm007663218 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
MgNiH6Rh
Alex-ID
agm007663218
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
81.19
ų
Cell a
4.6911
Å
Cell b
4.6911
Å
Cell c
4.7137
Å
α angle
78.37
°
β angle
78.37
°
γ angle
120.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNiH6Rh
Mg
1.00 · 11.1%
Ni
1.00 · 11.1%
H
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.1628
eV/atom
Corrected total energy
-35.6337
eV
Raw total energy
-35.6337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
4.4110
Total magnetisation
0.0645
μB

Additional Information

Prototype ID

ABCD6_78_spg1

Decomposition

Ni3H4 MgH5Rh2 NiH4 Mg2H7Rh

Computed at

2024-05-09 21:11:08.319391

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: agm007663218).

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 agm007663218
data_agm007663218
_cell_length_a     4.69114
_cell_length_b     4.69114
_cell_length_c     4.71373
_cell_angle_alpha  78.36796
_cell_angle_beta   78.36796
_cell_angle_gamma  120.94112
_cell_volume       81.18693
_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 0.99771 0.00229 0.00000 1.00000
  Ni1 Ni 0.16432 0.83568 0.50000 1.00000
  H1 H 0.23829 0.23251 0.30915 1.00000
  H2 H 0.06538 0.43506 0.68794 1.00000
  H3 H 0.41580 0.04473 0.69882 1.00000
  H4 H 0.76749 0.76171 0.69085 1.00000
  H5 H 0.56494 0.93462 0.31206 1.00000
  H6 H 0.95527 0.58420 0.30118 1.00000
  Rh1 Rh 0.83714 0.16286 0.50000 1.00000
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