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BaH8PdRh2

Alexandria ALEX

Alex-ID: agm007407145 · Space group: C2/m (#12)

Basic Information

Formula
BaH8PdRh2
Alex-ID
agm007407145
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.11
ų
Cell a
4.9905
Å
Cell b
4.9905
Å
Cell c
7.2244
Å
α angle
60.53
°
β angle
60.53
°
γ angle
66.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaH8PdRh2
Ba
1.00 · 8.3%
H
8.00 · 66.7%
Pd
1.00 · 8.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-0.2624
eV/atom
Corrected total energy
-50.8851
eV
Raw total energy
-50.8851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2403
eV
DOS at Fermi level
2.3001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_44_spg2

Decomposition

H4Pd Ba(H3Rh)2 HPd

Computed at

2024-04-22 09:31:07.024343

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: agm007407145).

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 agm007407145
data_agm007407145
_cell_length_a     4.99045
_cell_length_b     4.99045
_cell_length_c     7.22437
_cell_angle_alpha  60.52674
_cell_angle_beta   60.52674
_cell_angle_gamma  66.00813
_cell_volume       133.11327
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.92173 0.92173 0.69156 1.00000
  H2 H 0.56473 0.56473 0.81504 1.00000
  H3 H 0.07827 0.07827 0.30844 1.00000
  H4 H 0.39097 0.03237 0.91364 1.00000
  H5 H 0.60903 0.96763 0.08636 1.00000
  H6 H 0.03237 0.39097 0.91364 1.00000
  H7 H 0.96763 0.60903 0.08636 1.00000
  H8 H 0.43527 0.43527 0.18496 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.69707 0.69707 0.92869 1.00000
  Rh2 Rh 0.30293 0.30293 0.07131 1.00000
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