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Pr14Au51

Alexandria ALEX

Alex-ID: agm005249980 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pr14Au51
Alex-ID
agm005249980
Elements
2
Sites
65
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
1,392.58
ų
Cell a
13.0640
Å
Cell b
13.0640
Å
Cell c
9.4218
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr14Au51
Pr
14.00 · 21.5%
Au
51.00 · 78.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6282
eV/atom
Corrected total energy
-274.9554
eV
Raw total energy
-274.9554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A14B51_0_spg174

Decomposition

Pr14Au51

Computed at

2023-01-01 22:41:51.909681

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: agm005249980).

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 agm005249980
data_agm005249980
_cell_length_a     13.06400
_cell_length_b     13.06400
_cell_length_c     9.42185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       1392.57567
_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 0.13006 0.47658 0.50000 1.00000
  Pr2 Pr 0.52342 0.65348 0.50000 1.00000
  Pr3 Pr 0.34652 0.86994 0.50000 1.00000
  Pr4 Pr 0.19923 0.18890 0.50000 1.00000
  Pr5 Pr 0.81110 0.01033 0.50000 1.00000
  Pr6 Pr 0.98967 0.80077 0.50000 1.00000
  Pr7 Pr 0.77987 0.71665 0.00000 1.00000
  Pr8 Pr 0.28335 0.06322 0.00000 1.00000
  Pr9 Pr 0.93678 0.22013 0.00000 1.00000
  Pr10 Pr 0.55125 0.93271 0.00000 1.00000
  Pr11 Pr 0.06729 0.61853 0.00000 1.00000
  Pr12 Pr 0.38147 0.44875 0.00000 1.00000
  Pr13 Pr 0.66667 0.33333 0.29838 1.00000
  Pr14 Pr 0.66667 0.33333 0.70162 1.00000
  Au1 Au 0.72475 0.56818 0.50000 1.00000
  Au2 Au 0.43182 0.15657 0.50000 1.00000
  Au3 Au 0.84343 0.27525 0.50000 1.00000
  Au4 Au 0.60712 0.09358 0.50000 1.00000
  Au5 Au 0.90642 0.51354 0.50000 1.00000
  Au6 Au 0.48646 0.39288 0.50000 1.00000
  Au7 Au 0.15846 0.44956 0.15219 1.00000
  Au8 Au 0.55044 0.70890 0.15219 1.00000
  Au9 Au 0.29110 0.84154 0.15219 1.00000
  Au10 Au 0.16842 0.21716 0.15094 1.00000
  Au11 Au 0.78284 0.95125 0.15094 1.00000
  Au12 Au 0.04875 0.83158 0.15094 1.00000
  Au13 Au 0.16842 0.21716 0.84906 1.00000
  Au14 Au 0.78284 0.95125 0.84906 1.00000
  Au15 Au 0.04875 0.83158 0.84906 1.00000
  Au16 Au 0.15846 0.44956 0.84781 1.00000
  Au17 Au 0.55044 0.70890 0.84781 1.00000
  Au18 Au 0.29110 0.84154 0.84781 1.00000
  Au19 Au 0.33333 0.66667 0.00000 1.00000
  Au20 Au 0.00000 0.00000 0.00000 1.00000
  Au21 Au 0.76808 0.77303 0.33654 1.00000
  Au22 Au 0.22697 0.99505 0.33654 1.00000
  Au23 Au 0.00495 0.23192 0.33654 1.00000
  Au24 Au 0.56570 0.88837 0.33773 1.00000
  Au25 Au 0.11163 0.67733 0.33773 1.00000
  Au26 Au 0.32267 0.43430 0.33773 1.00000
  Au27 Au 0.56570 0.88837 0.66227 1.00000
  Au28 Au 0.11163 0.67733 0.66227 1.00000
  Au29 Au 0.32267 0.43430 0.66227 1.00000
  Au30 Au 0.76808 0.77303 0.66346 1.00000
  Au31 Au 0.22697 0.99505 0.66346 1.00000
  Au32 Au 0.00495 0.23192 0.66346 1.00000
  Au33 Au 0.86359 0.60512 0.23543 1.00000
  Au34 Au 0.39488 0.25847 0.23543 1.00000
  Au35 Au 0.74153 0.13641 0.23543 1.00000
  Au36 Au 0.47433 0.06784 0.22983 1.00000
  Au37 Au 0.93216 0.40649 0.22983 1.00000
  Au38 Au 0.59351 0.52567 0.22983 1.00000
  Au39 Au 0.47433 0.06784 0.77017 1.00000
  Au40 Au 0.93216 0.40649 0.77017 1.00000
  Au41 Au 0.59351 0.52567 0.77017 1.00000
  Au42 Au 0.86359 0.60512 0.76457 1.00000
  Au43 Au 0.39488 0.25847 0.76457 1.00000
  Au44 Au 0.74153 0.13641 0.76457 1.00000
  Au45 Au 0.33333 0.66667 0.30420 1.00000
  Au46 Au 0.00000 0.00000 0.30309 1.00000
  Au47 Au 0.00000 0.00000 0.69691 1.00000
  Au48 Au 0.33333 0.66667 0.69580 1.00000
  Au49 Au 0.80399 0.44382 0.00000 1.00000
  Au50 Au 0.55618 0.36017 0.00000 1.00000
  Au51 Au 0.63983 0.19601 0.00000 1.00000
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