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PrAlAu11

Alexandria ALEX

Alex-ID: agm005703380 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PrAlAu11
Alex-ID
agm005703380
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.33
ų
Cell a
5.5348
Å
Cell b
7.2380
Å
Cell c
7.2421
Å
α angle
82.58
°
β angle
67.53
°
γ angle
70.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAlAu11
Pr
1.00 · 7.7%
Al
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.2819
eV/atom
Corrected total energy
-48.2458
eV
Raw total energy
-48.2458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

AlAu4 Pr14Au51 Au

Computed at

2023-06-29 14:09:38.615643

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: agm005703380).

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 agm005703380
data_agm005703380
_cell_length_a     5.53480
_cell_length_b     7.23799
_cell_length_c     7.24211
_cell_angle_alpha  82.58033
_cell_angle_beta   67.53458
_cell_angle_gamma  70.24853
_cell_volume       252.33371
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.31095 0.21978 0.21005 1.00000
  Au2 Au 0.68905 0.78022 0.78995 1.00000
  Au3 Au 0.47901 0.78022 0.21005 1.00000
  Au4 Au 0.52099 0.21978 0.78995 1.00000
  Au5 Au 0.33807 0.65014 0.65801 1.00000
  Au6 Au 0.66193 0.34986 0.34199 1.00000
  Au7 Au 0.00392 0.34986 0.65801 1.00000
  Au8 Au 0.99608 0.65014 0.34199 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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