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Mg(H3Rh)2

Alexandria ALEX

Alex-ID: agm005663383 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
Mg(H3Rh)2
Alex-ID
agm005663383
Elements
3
Sites
27
Space group
P321 (#150)
Crystal system
trigonal
Volume
214.78
ų
Cell a
4.0147
Å
Cell b
7.8596
Å
Cell c
7.8596
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(H3Rh)2
Mg
3.00 · 11.1%
H
18.00 · 66.7%
Rh
6.00 · 22.2%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-0.1746
eV/atom
Corrected total energy
-111.9225
eV
Raw total energy
-111.9224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_119_spg150

Decomposition

MgH5Rh2 H2

Computed at

2023-07-07 08:54:56.475278

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: agm005663383).

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 agm005663383
data_agm005663383
_cell_length_a     4.01473
_cell_length_b     7.85961
_cell_length_c     7.85961
_cell_angle_alpha  119.99999
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00000
_cell_volume       214.77774
_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 0.52516 0.33333 0.66667 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.47484 0.66667 0.33333 1.00000
  H1 H 0.27634 0.75245 0.85435 1.00000
  H2 H 0.78772 0.58440 0.80592 1.00000
  H3 H 0.23431 0.43586 0.52672 1.00000
  H4 H 0.23431 0.47328 0.90914 1.00000
  H5 H 0.78772 0.22152 0.41560 1.00000
  H6 H 0.27634 0.10191 0.24755 1.00000
  H7 H 0.78772 0.19408 0.77848 1.00000
  H8 H 0.72366 0.89809 0.14565 1.00000
  H9 H 0.23431 0.09086 0.56414 1.00000
  H10 H 0.27634 0.14565 0.89809 1.00000
  H11 H 0.21228 0.77848 0.19408 1.00000
  H12 H 0.76569 0.90914 0.47328 1.00000
  H13 H 0.76569 0.56414 0.09086 1.00000
  H14 H 0.21228 0.80592 0.58440 1.00000
  H15 H 0.72366 0.85435 0.75245 1.00000
  H16 H 0.21228 0.41560 0.22152 1.00000
  H17 H 0.76569 0.52672 0.43586 1.00000
  H18 H 0.72366 0.24755 0.10191 1.00000
  Rh1 Rh 1.00000 0.65852 0.65852 1.00000
  Rh2 Rh 0.50000 0.32587 0.32587 1.00000
  Rh3 Rh 0.00000 1.00000 0.34148 1.00000
  Rh4 Rh 0.50000 0.67413 1.00000 1.00000
  Rh5 Rh 0.50000 1.00000 0.67413 1.00000
  Rh6 Rh 0.00000 0.34148 1.00000 1.00000
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