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Pr2BiH

Alexandria ALEX

Alex-ID: agm005805912 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pr2BiH
Alex-ID
agm005805912
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
198.52
ų
Cell a
4.4131
Å
Cell b
5.1154
Å
Cell c
9.1582
Å
α angle
106.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2BiH
Pr
4.00 · 50.0%
Bi
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1472
eV/atom
Formation energy
-0.6287
eV/atom
Corrected total energy
-38.4065
eV
Raw total energy
-38.4065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
5.5565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_645_spg65

Decomposition

Pr5Bi3 PrBi PrH2

Computed at

2023-07-10 03:43:58.187863

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: agm005805912).

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 agm005805912
data_agm005805912
_cell_length_a     4.41314
_cell_length_b     5.11543
_cell_length_c     9.15816
_cell_angle_alpha  106.21738
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.51985
_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
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.50000 0.68059 0.36118 1.00000
  Pr4 Pr 0.50000 0.31941 0.63882 1.00000
  Bi1 Bi 0.00000 0.84868 0.69737 1.00000
  Bi2 Bi 0.00000 0.15132 0.30263 1.00000
  H1 H 0.50000 0.55413 0.10827 1.00000
  H2 H 0.50000 0.44587 0.89173 1.00000
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