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Pr3(BiAu)2

Alexandria ALEX

Alex-ID: agm009071190 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(BiAu)2
Alex-ID
agm009071190
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.16
ų
Cell a
6.3749
Å
Cell b
6.3749
Å
Cell c
7.7476
Å
α angle
79.84
°
β angle
79.84
°
γ angle
40.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(BiAu)2
Pr
3.00 · 42.9%
Bi
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2524
eV/atom
Formation energy
-0.6189
eV/atom
Corrected total energy
-33.0008
eV
Raw total energy
-33.0008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
4.6318
Total magnetisation
0.5694
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

PrAu2 PrBi

Computed at

2024-06-01 08:10:24.804051

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: agm009071190).

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 agm009071190
data_agm009071190
_cell_length_a     6.37489
_cell_length_b     6.37489
_cell_length_c     7.74756
_cell_angle_alpha  79.83792
_cell_angle_beta   79.83792
_cell_angle_gamma  40.33476
_cell_volume       200.15867
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.63253 0.63253 0.56620 1.00000
  Pr3 Pr 0.36747 0.36747 0.43380 1.00000
  Bi1 Bi 0.88903 0.88903 0.74846 1.00000
  Bi2 Bi 0.11097 0.11097 0.25154 1.00000
  Au1 Au 0.81021 0.81021 0.17485 1.00000
  Au2 Au 0.18979 0.18979 0.82515 1.00000
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