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Ba8H2Rh3

Alexandria ALEX

Alex-ID: agm006407102 · Space group: C2/m (#12)

Basic Information

Formula
Ba8H2Rh3
Alex-ID
agm006407102
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
498.73
ų
Cell a
8.8105
Å
Cell b
8.8105
Å
Cell c
7.7641
Å
α angle
73.29
°
β angle
73.29
°
γ angle
61.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8H2Rh3
Ba
8.00 · 61.5%
H
2.00 · 15.4%
Rh
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-0.2232
eV/atom
Corrected total energy
-46.8172
eV
Raw total energy
-46.8172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
6.8949
Total magnetisation
0.7838
μB

Additional Information

Prototype ID

A2B3C8_157_spg12

Decomposition

Ba3Rh Ba2H2Rh

Computed at

2024-02-27 02:58:36

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: agm006407102).

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 agm006407102
data_agm006407102
_cell_length_a     8.81046
_cell_length_b     8.81046
_cell_length_c     7.76415
_cell_angle_alpha  73.29307
_cell_angle_beta   73.29307
_cell_angle_gamma  61.40759
_cell_volume       498.73128
_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 0.37860 0.37860 0.74945 1.00000
  Ba2 Ba 0.62140 0.62140 0.25055 1.00000
  Ba3 Ba 0.88080 0.88080 0.74228 1.00000
  Ba4 Ba 0.11920 0.11920 0.25772 1.00000
  Ba5 Ba 0.86670 0.37202 0.75463 1.00000
  Ba6 Ba 0.37202 0.86670 0.75463 1.00000
  Ba7 Ba 0.62798 0.13330 0.24537 1.00000
  Ba8 Ba 0.13330 0.62798 0.24537 1.00000
  H1 H 0.68647 0.68647 0.87446 1.00000
  H2 H 0.31353 0.31353 0.12554 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.26434 0.73566 0.50000 1.00000
  Rh3 Rh 0.73566 0.26434 0.50000 1.00000
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