Navigation

HEAS Data Platform · Materials Science Database

Mg2ZnH8Rh

Alexandria ALEX

Alex-ID: agm007276377 · Space group: P-1 (#2)

Basic Information

Formula
Mg2ZnH8Rh
Alex-ID
agm007276377
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
112.14
ų
Cell a
4.9225
Å
Cell b
5.6252
Å
Cell c
6.2150
Å
α angle
63.68
°
β angle
59.06
°
γ angle
50.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnH8Rh
Mg
2.00 · 16.7%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.1727
eV/atom
Corrected total energy
-39.8091
eV
Raw total energy
-39.8091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_459_spg2

Decomposition

MgH6 ZnH2 Mg2H7Rh Zn53Rh7

Computed at

2025-05-28 05:04:13

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: agm007276377).

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 agm007276377
data_agm007276377
_cell_length_a     4.92250
_cell_length_b     5.62516
_cell_length_c     6.21498
_cell_angle_alpha  63.68152
_cell_angle_beta   59.05777
_cell_angle_gamma  50.51295
_cell_volume       112.13871
_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 0.91756 0.42955 0.29776 1.00000
  Mg2 Mg 0.08244 0.57045 0.70224 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.52831 0.77440 0.79233 1.00000
  H2 H 0.04176 0.26541 0.02789 1.00000
  H3 H 0.02468 0.21397 0.64868 1.00000
  H4 H 0.47169 0.22560 0.20767 1.00000
  H5 H 0.95824 0.73459 0.97211 1.00000
  H6 H 0.97532 0.78603 0.35132 1.00000
  H7 H 0.58189 0.23160 0.53818 1.00000
  H8 H 0.41811 0.76840 0.46182 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
Get direct link