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HEAS Data Platform · Materials Science Database

MgMoH6Rh

Alexandria ALEX

Alex-ID: agm007112967 · Space group: Cm (#8)

Basic Information

Formula
MgMoH6Rh
Alex-ID
agm007112967
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
71.29
ų
Cell a
2.9592
Å
Cell b
5.7683
Å
Cell c
5.0018
Å
α angle
119.14
°
β angle
90.00
°
γ angle
104.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMoH6Rh
Mg
1.00 · 11.1%
Mo
1.00 · 11.1%
H
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
-0.1126
eV/atom
Corrected total energy
-40.2293
eV
Raw total energy
-40.2293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_617_spg8

Decomposition

Mg2H7Rh MgH5Rh2 Mo2H3 H2

Computed at

2025-04-29 17:39:20

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: agm007112967).

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 agm007112967
data_agm007112967
_cell_length_a     2.95915
_cell_length_b     5.76834
_cell_length_c     5.00179
_cell_angle_alpha  119.13836
_cell_angle_beta   89.99886
_cell_angle_gamma  104.84209
_cell_volume       71.29403
_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 0.31807 0.41219 0.79498 1.00000
  Mo1 Mo 0.08737 0.95292 0.94877 1.00000
  H1 H 0.67491 0.12834 0.24832 1.00000
  H2 H 0.00195 0.78182 0.20545 1.00000
  H3 H 0.27547 0.32995 0.15423 1.00000
  H4 H 0.48454 0.74689 0.64361 1.00000
  H5 H 0.89672 0.57020 0.69995 1.00000
  H6 H 0.68266 0.14282 0.85808 1.00000
  Rh1 Rh 0.57839 0.93504 0.44667 1.00000
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