Navigation

HEAS Data Platform · Materials Science Database

MgZrH4Rh

Alexandria ALEX

Alex-ID: agm006907810 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
MgZrH4Rh
Alex-ID
agm006907810
Elements
4
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
292.75
ų
Cell a
6.6400
Å
Cell b
6.6400
Å
Cell c
6.6400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZrH4Rh
Mg
4.00 · 14.3%
Zr
4.00 · 14.3%
H
16.00 · 57.1%
Rh
4.00 · 14.3%

Energy & Stability

Energy above hull
0.2257
eV/atom
Formation energy
-0.3046
eV/atom
Corrected total energy
-130.3402
eV
Raw total energy
-130.3402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8193
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD4_55_spg198

Decomposition

MgH2Rh ZrH2

Computed at

2024-01-27 14:42:07.895912

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: agm006907810).

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 agm006907810
data_agm006907810
_cell_length_a     6.63997
_cell_length_b     6.63997
_cell_length_c     6.63997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.75062
_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 0.78953 0.28953 0.21047 1.00000
  Mg2 Mg 0.28953 0.21047 0.78953 1.00000
  Mg3 Mg 0.21047 0.78953 0.28953 1.00000
  Mg4 Mg 0.71047 0.71047 0.71047 1.00000
  Zr1 Zr 0.22102 0.72102 0.77898 1.00000
  Zr2 Zr 0.72102 0.77898 0.22102 1.00000
  Zr3 Zr 0.77898 0.22102 0.72102 1.00000
  Zr4 Zr 0.27898 0.27898 0.27898 1.00000
  H1 H 0.62096 0.12096 0.37904 1.00000
  H2 H 0.12096 0.37904 0.62096 1.00000
  H3 H 0.37904 0.62096 0.12096 1.00000
  H4 H 0.87904 0.87904 0.87904 1.00000
  H5 H 0.27483 0.95986 0.01324 1.00000
  H6 H 0.98676 0.77483 0.54014 1.00000
  H7 H 0.45986 0.48676 0.72517 1.00000
  H8 H 0.77483 0.54014 0.98676 1.00000
  H9 H 0.48676 0.72517 0.45986 1.00000
  H10 H 0.95986 0.01324 0.27483 1.00000
  H11 H 0.72517 0.45986 0.48676 1.00000
  H12 H 0.01324 0.27483 0.95986 1.00000
  H13 H 0.54014 0.98676 0.77483 1.00000
  H14 H 0.22517 0.04014 0.51324 1.00000
  H15 H 0.51324 0.22517 0.04014 1.00000
  H16 H 0.04014 0.51324 0.22517 1.00000
  Rh1 Rh 0.47497 0.97497 0.52503 1.00000
  Rh2 Rh 0.97497 0.52503 0.47497 1.00000
  Rh3 Rh 0.52503 0.47497 0.97497 1.00000
  Rh4 Rh 0.02503 0.02503 0.02503 1.00000
Get direct link