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Mg2H4Rh

Alexandria ALEX

Alex-ID: agm007285622 · Space group: Cmcm (#63)

Basic Information

Formula
Mg2H4Rh
Alex-ID
agm007285622
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
141.50
ų
Cell a
5.4691
Å
Cell b
5.4691
Å
Cell c
4.8261
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H4Rh
Mg
4.00 · 28.6%
H
8.00 · 57.1%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.3687
eV/atom
Corrected total energy
-52.1603
eV
Raw total energy
-52.1603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_649_spg11

Decomposition

Mg2H4Rh

Computed at

2024-02-08 01:05:15

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: agm007285622).

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 agm007285622
data_agm007285622
_cell_length_a     5.46914
_cell_length_b     5.46914
_cell_length_c     4.82613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.41225
_cell_volume       141.50279
_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 0.57767 0.85261 0.25000 1.00000
  Mg2 Mg 0.85261 0.57767 0.75000 1.00000
  Mg3 Mg 0.42233 0.14739 0.75000 1.00000
  Mg4 Mg 0.14739 0.42233 0.25000 1.00000
  H1 H 0.85496 0.63389 0.25000 1.00000
  H2 H 0.63389 0.85496 0.75000 1.00000
  H3 H 0.14504 0.36611 0.75000 1.00000
  H4 H 0.36611 0.14504 0.25000 1.00000
  H5 H 0.77652 0.22348 0.50470 1.00000
  H6 H 0.22348 0.77652 0.49530 1.00000
  H7 H 0.77652 0.22348 0.99530 1.00000
  H8 H 0.22348 0.77652 0.00470 1.00000
  Rh1 Rh 0.63875 0.36125 0.25000 1.00000
  Rh2 Rh 0.36125 0.63875 0.75000 1.00000
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