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Pr2Al7Au12

Alexandria ALEX

Alex-ID: agm005668034 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pr2Al7Au12
Alex-ID
agm005668034
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
399.49
ų
Cell a
4.3039
Å
Cell b
10.3527
Å
Cell c
10.3527
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Al7Au12
Pr
2.00 · 9.5%
Al
7.00 · 33.3%
Au
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.5228
eV/atom
Corrected total energy
-86.0931
eV
Raw total energy
-86.0931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_14_spg174

Decomposition

Pr(Al2Au3)2 AlAu Pr2(AlAu3)3

Computed at

2023-06-21 05:37:43.842551

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: agm005668034).

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 agm005668034
data_agm005668034
_cell_length_a     4.30393
_cell_length_b     10.35274
_cell_length_c     10.35274
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.49118
_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 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.66667 0.33333 1.00000
  Al1 Al 0.00000 0.33333 0.66667 1.00000
  Al2 Al 0.00000 0.08680 0.78977 1.00000
  Al3 Al 0.00000 0.70296 0.91320 1.00000
  Al4 Al 0.00000 0.21023 0.29704 1.00000
  Al5 Al 0.50000 0.65028 0.58373 1.00000
  Al6 Al 0.50000 0.93345 0.34972 1.00000
  Al7 Al 0.50000 0.41627 0.06655 1.00000
  Au1 Au 0.50000 0.90006 0.59091 1.00000
  Au2 Au 0.50000 0.69085 0.09994 1.00000
  Au3 Au 0.50000 0.40909 0.30915 1.00000
  Au4 Au 0.50000 0.23011 0.77307 1.00000
  Au5 Au 0.50000 0.54295 0.76989 1.00000
  Au6 Au 0.50000 0.22693 0.45705 1.00000
  Au7 Au 0.00000 0.04465 0.51161 1.00000
  Au8 Au 0.00000 0.46696 0.95535 1.00000
  Au9 Au 0.00000 0.48839 0.53304 1.00000
  Au10 Au 0.00000 0.81508 0.73642 1.00000
  Au11 Au 0.00000 0.92134 0.18492 1.00000
  Au12 Au 0.00000 0.26358 0.07866 1.00000
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