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Mg3(H4Rh)2

Alexandria ALEX

Alex-ID: agm006409947 · Space group: C2/m (#12)

Basic Information

Formula
Mg3(H4Rh)2
Alex-ID
agm006409947
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.98
ų
Cell a
5.2589
Å
Cell b
5.2589
Å
Cell c
5.2501
Å
α angle
74.96
°
β angle
74.96
°
γ angle
62.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(H4Rh)2
Mg
3.00 · 23.1%
H
8.00 · 61.5%
Rh
2.00 · 15.4%

Energy & Stability

Energy above hull
0.2231
eV/atom
Formation energy
-0.1663
eV/atom
Corrected total energy
-47.5668
eV
Raw total energy
-47.5668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1192
eV
DOS at Fermi level
0.4162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_690_spg12

Decomposition

Mg2H7Rh Mg2H5Rh MgH2Rh

Computed at

2024-02-29 17:51:24.787709

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: agm006409947).

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 agm006409947
data_agm006409947
_cell_length_a     5.25886
_cell_length_b     5.25886
_cell_length_c     5.25013
_cell_angle_alpha  74.95948
_cell_angle_beta   74.95948
_cell_angle_gamma  62.75087
_cell_volume       122.97544
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.74239 0.25761 0.50000 1.00000
  Mg3 Mg 0.25761 0.74239 0.50000 1.00000
  H1 H 0.58253 0.58253 0.69687 1.00000
  H2 H 0.41747 0.41747 0.30313 1.00000
  H3 H 0.16288 0.16288 0.48634 1.00000
  H4 H 0.83712 0.83712 0.51366 1.00000
  H5 H 0.10108 0.45439 0.83139 1.00000
  H6 H 0.45439 0.10108 0.83139 1.00000
  H7 H 0.54561 0.89892 0.16861 1.00000
  H8 H 0.89892 0.54561 0.16861 1.00000
  Rh1 Rh 0.24034 0.24034 0.14325 1.00000
  Rh2 Rh 0.75966 0.75966 0.85675 1.00000
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