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Pr2BiAu

Alexandria ALEX

Alex-ID: agm005758291 · Space group: Cmcm (#63)

Basic Information

Formula
Pr2BiAu
Alex-ID
agm005758291
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
251.28
ų
Cell a
4.8370
Å
Cell b
4.2540
Å
Cell c
12.3957
Å
α angle
99.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2BiAu
Pr
4.00 · 50.0%
Bi
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-0.7687
eV/atom
Corrected total energy
-39.6022
eV
Raw total energy
-39.6022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
7.8588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

PrBi PrAu

Computed at

2023-07-13 08:06:21.708073

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: agm005758291).

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 agm005758291
data_agm005758291
_cell_length_a     4.83702
_cell_length_b     4.25396
_cell_length_c     12.39567
_cell_angle_alpha  99.88028
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.27607
_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 0.75000 0.67743 0.35486 1.00000
  Pr2 Pr 0.25000 0.32257 0.64514 1.00000
  Pr3 Pr 0.75000 0.94178 0.88357 1.00000
  Pr4 Pr 0.25000 0.05822 0.11643 1.00000
  Bi1 Bi 0.25000 0.18885 0.37771 1.00000
  Bi2 Bi 0.75000 0.81115 0.62229 1.00000
  Au1 Au 0.25000 0.45956 0.91913 1.00000
  Au2 Au 0.75000 0.54044 0.08087 1.00000
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