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BaH11Rh5

Alexandria ALEX

Alex-ID: agm006597653 · Space group: P1 (#1)

Basic Information

Formula
BaH11Rh5
Alex-ID
agm006597653
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
157.09
ų
Cell a
5.0088
Å
Cell b
6.1701
Å
Cell c
5.5154
Å
α angle
96.23
°
β angle
91.58
°
γ angle
111.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaH11Rh5
Ba
1.00 · 5.9%
H
11.00 · 64.7%
Rh
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.2008
eV/atom
Corrected total energy
-77.7299
eV
Raw total energy
-77.7299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0838
eV
DOS at Fermi level
4.1766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_330_spg1

Decomposition

H8Rh3 Ba(H3Rh)2 Rh

Computed at

2024-02-26 10:34:23

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: agm006597653).

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 agm006597653
data_agm006597653
_cell_length_a     5.00877
_cell_length_b     6.17006
_cell_length_c     5.51539
_cell_angle_alpha  96.22905
_cell_angle_beta   91.57814
_cell_angle_gamma  111.62671
_cell_volume       157.09454
_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 0.21680 0.13939 0.96057 1.00000
  H1 H 0.69114 0.47553 0.61022 1.00000
  H2 H 0.29420 0.49266 0.39140 1.00000
  H3 H 0.06103 0.41562 0.72565 1.00000
  H4 H 0.82254 0.33919 0.10576 1.00000
  H5 H 0.29885 0.85496 0.55567 1.00000
  H6 H 0.60828 0.06689 0.29777 1.00000
  H7 H 0.08719 0.75710 0.16522 1.00000
  H8 H 0.73165 0.88171 0.63158 1.00000
  H9 H 0.03958 0.07862 0.43080 1.00000
  H10 H 0.51287 0.87308 0.94950 1.00000
  H11 H 0.55673 0.57950 0.00072 1.00000
  Rh1 Rh 0.90109 0.30829 0.41224 1.00000
  Rh2 Rh 0.93955 0.77564 0.45294 1.00000
  Rh3 Rh 0.87558 0.55015 0.90932 1.00000
  Rh4 Rh 0.44419 0.75595 0.21299 1.00000
  Rh5 Rh 0.41873 0.65573 0.68766 1.00000
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