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Ba2Mo(H4Rh)3

Alexandria ALEX

Alex-ID: agm006571374 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Mo(H4Rh)3
Alex-ID
agm006571374
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.40
ų
Cell a
6.2267
Å
Cell b
6.2267
Å
Cell c
6.2267
Å
α angle
63.90
°
β angle
63.90
°
γ angle
63.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mo(H4Rh)3
Ba
2.00 · 11.1%
Mo
1.00 · 5.6%
H
12.00 · 66.7%
Rh
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.3403
eV/atom
Corrected total energy
-81.7340
eV
Raw total energy
-81.7340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
5.0910
Total magnetisation
1.7989
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Ba(H3Rh)2 Ba3(H6Rh)2 Mo2H3

Computed at

2024-02-26 10:35:23

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: agm006571374).

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 agm006571374
data_agm006571374
_cell_length_a     6.22669
_cell_length_b     6.22669
_cell_length_c     6.22669
_cell_angle_alpha  63.90328
_cell_angle_beta   63.90328
_cell_angle_gamma  63.90328
_cell_volume       185.39542
_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
  Ba1 Ba 0.37799 0.37799 0.37799 1.00000
  Ba2 Ba 0.62201 0.62201 0.62201 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  H1 H 0.68830 0.08386 0.68830 1.00000
  H2 H 0.09894 0.64954 0.09894 1.00000
  H3 H 0.64954 0.09894 0.09894 1.00000
  H4 H 0.08386 0.68830 0.68830 1.00000
  H5 H 0.09894 0.09894 0.64954 1.00000
  H6 H 0.68830 0.68830 0.08386 1.00000
  H7 H 0.31170 0.91614 0.31170 1.00000
  H8 H 0.90106 0.35046 0.90106 1.00000
  H9 H 0.35046 0.90106 0.90106 1.00000
  H10 H 0.91614 0.31170 0.31170 1.00000
  H11 H 0.90106 0.90106 0.35046 1.00000
  H12 H 0.31170 0.31170 0.91614 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
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