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MgZnH6Rh

Alexandria ALEX

Alex-ID: agm007663282 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
MgZnH6Rh
Alex-ID
agm007663282
Elements
4
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
78.17
ų
Cell a
4.5839
Å
Cell b
4.6043
Å
Cell c
4.9955
Å
α angle
90.40
°
β angle
116.01
°
γ angle
120.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZnH6Rh
Mg
1.00 · 11.1%
Zn
1.00 · 11.1%
H
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-0.1615
eV/atom
Corrected total energy
-31.1161
eV
Raw total energy
-31.1161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_179_spg8

Decomposition

Zn2Rh Mg2H7Rh H2

Computed at

2024-03-05 16:45:19.653601

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: agm007663282).

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 agm007663282
data_agm007663282
_cell_length_a     4.58389
_cell_length_b     4.60431
_cell_length_c     4.99547
_cell_angle_alpha  90.40287
_cell_angle_beta   116.00999
_cell_angle_gamma  120.31847
_cell_volume       78.16970
_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 0.76513 0.66496 0.87357 1.00000
  Zn1 Zn 0.83112 0.19192 0.46375 1.00000
  H1 H 0.72888 0.77144 0.27611 1.00000
  H2 H 0.13241 0.64020 0.77550 1.00000
  H3 H 0.68554 0.05174 0.77590 1.00000
  H4 H 0.27721 0.19705 0.77472 1.00000
  H5 H 0.32807 0.10109 0.27351 1.00000
  H6 H 0.05702 0.50699 0.27271 1.00000
  Rh1 Rh 0.19435 0.87455 0.51414 1.00000
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