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BaPrH6

Alexandria ALEX

Alex-ID: agm076018086 · Space group: Cm (#8)

Basic Information

Formula
BaPrH6
Alex-ID
agm076018086
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
101.03
ų
Cell a
4.0551
Å
Cell b
4.0551
Å
Cell c
7.4478
Å
α angle
73.49
°
β angle
106.51
°
γ angle
119.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPrH6
Ba
1.00 · 12.5%
Pr
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-0.4151
eV/atom
Corrected total energy
-29.4657
eV
Raw total energy
-29.4657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_35_spg2

Decomposition

PrH3 H2 BaH2

Computed at

2025-06-26 15:25:15

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: agm076018086).

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 agm076018086
data_agm076018086
_cell_length_a     4.05507
_cell_length_b     4.05507
_cell_length_c     7.44783
_cell_angle_alpha  73.49396
_cell_angle_beta   106.50604
_cell_angle_gamma  119.10629
_cell_volume       101.02546
_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 0.86701 0.13299 0.48632 1.00000
  Pr1 Pr 0.34945 0.65055 0.93619 1.00000
  H1 H 0.27171 0.72829 0.24299 1.00000
  H2 H 0.24349 0.75651 0.60537 1.00000
  H3 H 0.40220 0.59780 0.27550 1.00000
  H4 H 0.62679 0.37321 0.74398 1.00000
  H5 H 0.74532 0.25468 0.08132 1.00000
  H6 H 0.99971 0.00029 0.87833 1.00000
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