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Mg2H4Rh5

Alexandria ALEX

Alex-ID: agm006351237 · Space group: P-1 (#2)

Basic Information

Formula
Mg2H4Rh5
Alex-ID
agm006351237
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
125.83
ų
Cell a
4.2409
Å
Cell b
5.4144
Å
Cell c
5.5550
Å
α angle
99.25
°
β angle
91.66
°
γ angle
90.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H4Rh5
Mg
2.00 · 18.2%
H
4.00 · 36.4%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
-0.1648
eV/atom
Corrected total energy
-54.7184
eV
Raw total energy
-54.7184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1795_spg2

Decomposition

MgH2Rh Rh

Computed at

2024-02-24 11:16:03

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: agm006351237).

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 agm006351237
data_agm006351237
_cell_length_a     4.24088
_cell_length_b     5.41438
_cell_length_c     5.55501
_cell_angle_alpha  99.25405
_cell_angle_beta   91.66453
_cell_angle_gamma  90.30066
_cell_volume       125.83299
_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 0.43216 0.21347 0.20019 1.00000
  Mg2 Mg 0.56784 0.78653 0.79981 1.00000
  H1 H 0.88855 0.17704 0.80691 1.00000
  H2 H 0.11145 0.82296 0.19309 1.00000
  H3 H 0.24683 0.51770 0.76117 1.00000
  H4 H 0.75317 0.48230 0.23883 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.51123 0.25717 0.70041 1.00000
  Rh5 Rh 0.48877 0.74283 0.29959 1.00000
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