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PrBi2As3

Alexandria ALEX

Alex-ID: agm035458460 · Space group: Immm (#71)

Basic Information

Formula
PrBi2As3
Alex-ID
agm035458460
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
168.31
ų
Cell a
7.4430
Å
Cell b
7.4430
Å
Cell c
7.4430
Å
α angle
146.46
°
β angle
131.80
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrBi2As3
Pr
1.00 · 16.7%
Bi
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-0.4198
eV/atom
Corrected total energy
-29.0135
eV
Raw total energy
-29.0135
eV

Electronic Structure

Indirect band gap
0.1046
eV
Direct band gap
0.2087
eV
DOS at Fermi level
0.2522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

As Bi PrAs

Computed at

2025-04-13 12:46:01

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: agm035458460).

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 agm035458460
data_agm035458460
_cell_length_a     7.44300
_cell_length_b     7.44300
_cell_length_c     7.44300
_cell_angle_alpha  146.45514
_cell_angle_beta   131.79750
_cell_angle_gamma  60.00309
_cell_volume       168.31117
_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 0.00000 0.00000 1.00000
  Bi1 Bi 0.33290 0.33290 0.00000 1.00000
  Bi2 Bi 0.66710 0.66710 0.00000 1.00000
  As1 As 0.83057 0.33057 0.50000 1.00000
  As2 As 0.16943 0.66943 0.50000 1.00000
  As3 As 0.50000 0.00000 0.50000 1.00000
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