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Pr2BeGeAu6

Alexandria ALEX

Alex-ID: agm004921977 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Pr2BeGeAu6
Alex-ID
agm004921977
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
214.71
ų
Cell a
6.4683
Å
Cell b
6.9305
Å
Cell c
6.4322
Å
α angle
62.02
°
β angle
61.30
°
γ angle
89.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2BeGeAu6
Pr
2.00 · 20.0%
Be
1.00 · 10.0%
Ge
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
-0.4402
eV/atom
Corrected total energy
-41.9774
eV
Raw total energy
-41.9774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
4.6186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_547_spg166

Decomposition

Pr(GeAu)2 Be5Au Pr14Au51 PrGeAu

Computed at

2022-07-21 13:04:21.694878

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: agm004921977).

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 agm004921977
data_agm004921977
_cell_length_a     6.46827
_cell_length_b     6.93054
_cell_length_c     6.43216
_cell_angle_alpha  62.01561
_cell_angle_beta   61.30252
_cell_angle_gamma  89.31381
_cell_volume       214.71456
_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 0.76852 0.33153 0.44785 1.00000
  Pr2 Pr 0.23148 0.66847 0.55215 1.00000
  Be1 Be 1.00000 1.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.23496 0.21047 0.52605 1.00000
  Au2 Au 0.79675 0.81074 0.91597 1.00000
  Au3 Au 0.33032 0.85013 0.91920 1.00000
  Au4 Au 0.66968 0.14987 0.08081 1.00000
  Au5 Au 0.20325 0.18926 0.08404 1.00000
  Au6 Au 0.76504 0.78953 0.47396 1.00000
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