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BaPrAu4

Alexandria ALEX

Alex-ID: agm069768030 · Space group: P6/mmm (#191)

Basic Information

Formula
BaPrAu4
Alex-ID
agm069768030
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
160.92
ų
Cell a
4.8514
Å
Cell b
4.8514
Å
Cell c
7.8951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPrAu4
Ba
1.00 · 16.7%
Pr
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.7392
eV/atom
Corrected total energy
-24.2511
eV
Raw total energy
-24.2511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_241_spg12

Decomposition

PrAu2 BaAu2

Computed at

2024-10-02 18:36:37.898068

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: agm069768030).

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 agm069768030
data_agm069768030
_cell_length_a     4.85139
_cell_length_b     4.85139
_cell_length_c     7.89510
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       160.92392
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.33333 0.66667 0.29019 1.00000
  Au2 Au 0.66667 0.33333 0.70981 1.00000
  Au3 Au 0.33333 0.66667 0.70981 1.00000
  Au4 Au 0.66667 0.33333 0.29019 1.00000
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