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Pr2Ga8Ge2Au5

Alexandria ALEX

Alex-ID: agm009245673 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pr2Ga8Ge2Au5
Alex-ID
agm009245673
Elements
4
Sites
17
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
353.53
ų
Cell a
18.4847
Å
Cell b
18.4847
Å
Cell c
4.3851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ga8Ge2Au5
Pr
2.00 · 11.8%
Ga
8.00 · 47.1%
Ge
2.00 · 11.8%
Au
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.4477
eV/atom
Corrected total energy
-67.0342
eV
Raw total energy
-67.0342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5D8_8_spg65

Decomposition

Pr2Ga5Au3 Ga2Au Pr(GaAu)2 Ge

Computed at

2024-05-03 22:01:47.018134

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: agm009245673).

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 agm009245673
data_agm009245673
_cell_length_a     18.48475
_cell_length_b     18.48475
_cell_length_c     4.38507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.35227
_cell_volume       353.53016
_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 0.20061 0.79939 0.50000 1.00000
  Pr2 Pr 0.79939 0.20061 0.50000 1.00000
  Ga1 Ga 0.12554 0.87446 0.00000 1.00000
  Ga2 Ga 0.87446 0.12554 0.00000 1.00000
  Ga3 Ga 0.37458 0.62542 0.50000 1.00000
  Ga4 Ga 0.62542 0.37458 0.50000 1.00000
  Ga5 Ga 0.45764 0.54236 0.50000 1.00000
  Ga6 Ga 0.54236 0.45764 0.50000 1.00000
  Ga7 Ga 0.04264 0.95736 0.00000 1.00000
  Ga8 Ga 0.95736 0.04264 0.00000 1.00000
  Ge1 Ge 0.26683 0.73317 0.00000 1.00000
  Ge2 Ge 0.73317 0.26683 0.00000 1.00000
  Au1 Au 0.33538 0.66462 0.00000 1.00000
  Au2 Au 0.66462 0.33538 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Au4 Au 0.08334 0.91666 0.50000 1.00000
  Au5 Au 0.91666 0.08334 0.50000 1.00000
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