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Mo(HRh2)4

Alexandria ALEX

Alex-ID: agm097304725 · Space group: Pm (#6)

Basic Information

Formula
Mo(HRh2)4
Alex-ID
agm097304725
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
142.14
ų
Cell a
8.1991
Å
Cell b
2.7824
Å
Cell c
7.4511
Å
α angle
90.00
°
β angle
123.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo(HRh2)4
Mo
1.00 · 7.7%
H
4.00 · 30.8%
Rh
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-0.0148
eV/atom
Corrected total energy
-82.7935
eV
Raw total energy
-82.7935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
12.8487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_776_spg1

Decomposition

MoRh8 H8Rh3 MoRh3

Computed at

2025-06-15 15:42:59

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: agm097304725).

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 agm097304725
data_agm097304725
_cell_length_a     8.19908
_cell_length_b     2.78236
_cell_length_c     7.45105
_cell_angle_alpha  90.00000
_cell_angle_beta   123.25638
_cell_angle_gamma  90.00000
_cell_volume       142.14094
_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
  Mo1 Mo 0.02188 0.00000 0.03345 1.00000
  H1 H 0.81063 0.50000 0.74144 1.00000
  H2 H 0.50140 0.50000 0.03564 1.00000
  H3 H 0.51155 0.00000 0.39937 1.00000
  H4 H 0.88480 0.50000 0.38729 1.00000
  Rh1 Rh 0.76418 0.50000 0.07209 1.00000
  Rh2 Rh 0.32299 0.50000 0.33907 1.00000
  Rh3 Rh 0.37771 0.50000 0.74044 1.00000
  Rh4 Rh 0.02170 0.50000 0.72227 1.00000
  Rh5 Rh 0.07883 0.00000 0.41733 1.00000
  Rh6 Rh 0.71659 0.00000 0.37505 1.00000
  Rh7 Rh 0.64680 0.00000 0.70500 1.00000
  Rh8 Rh 0.34093 0.00000 0.03155 1.00000
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