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Mg2H5Rh

Alexandria ALEX

Alex-ID: agm007280640 · Space group: Imm2 (#44)

Basic Information

Formula
Mg2H5Rh
Alex-ID
agm007280640
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
74.41
ų
Cell a
4.6685
Å
Cell b
4.6685
Å
Cell c
4.6685
Å
α angle
118.64
°
β angle
116.34
°
γ angle
94.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H5Rh
Mg
2.00 · 25.0%
H
5.00 · 62.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.3710
eV/atom
Corrected total energy
-29.7071
eV
Raw total energy
-29.7071
eV

Electronic Structure

Indirect band gap
0.2408
eV
Direct band gap
1.4103
eV
DOS at Fermi level
0.1375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_424_spg107

Decomposition

Mg2H5Rh

Computed at

2024-04-22 07:21:52.672330

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: agm007280640).

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 agm007280640
data_agm007280640
_cell_length_a     4.66853
_cell_length_b     4.66853
_cell_length_c     4.66853
_cell_angle_alpha  118.63607
_cell_angle_beta   116.33515
_cell_angle_gamma  94.42386
_cell_volume       74.40916
_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 0.25076 0.76247 0.48829 1.00000
  Mg2 Mg 0.72582 0.23753 0.48829 1.00000
  H1 H 0.77993 0.50000 0.27993 1.00000
  H2 H 0.71054 0.76214 0.94840 1.00000
  H3 H 0.18626 0.23786 0.94840 1.00000
  H4 H 0.22972 0.22984 0.45956 1.00000
  H5 H 0.22972 0.77016 0.99988 1.00000
  Rh1 Rh 0.44259 0.50000 0.94259 1.00000
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