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Ac2Pr12Au7

Alexandria ALEX

Alex-ID: agm005668236 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ac2Pr12Au7
Alex-ID
agm005668236
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
661.40
ų
Cell a
4.9936
Å
Cell b
12.3668
Å
Cell c
12.3668
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr12Au7
Ac
2.00 · 9.5%
Pr
12.00 · 57.1%
Au
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.4898
eV/atom
Corrected total energy
-98.8524
eV
Raw total energy
-98.8524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Pr2Au Ac7Au3 AcAu

Computed at

2023-06-21 09:50:39.368368

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: agm005668236).

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 agm005668236
data_agm005668236
_cell_length_a     4.99365
_cell_length_b     12.36683
_cell_length_c     12.36683
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       661.40206
_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
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.66667 0.33333 1.00000
  Pr1 Pr 0.50000 0.87196 0.60982 1.00000
  Pr2 Pr 0.50000 0.73786 0.12804 1.00000
  Pr3 Pr 0.50000 0.39018 0.26214 1.00000
  Pr4 Pr 0.50000 0.23983 0.78706 1.00000
  Pr5 Pr 0.50000 0.54723 0.76017 1.00000
  Pr6 Pr 0.50000 0.21294 0.45277 1.00000
  Pr7 Pr 0.00000 0.05583 0.55779 1.00000
  Pr8 Pr 0.00000 0.50196 0.94417 1.00000
  Pr9 Pr 0.00000 0.44221 0.49804 1.00000
  Pr10 Pr 0.00000 0.75945 0.74844 1.00000
  Pr11 Pr 0.00000 0.98899 0.24055 1.00000
  Pr12 Pr 0.00000 0.25156 0.01101 1.00000
  Au1 Au 0.00000 0.33333 0.66667 1.00000
  Au2 Au 0.00000 0.01112 0.77661 1.00000
  Au3 Au 0.00000 0.76549 0.98888 1.00000
  Au4 Au 0.00000 0.22339 0.23451 1.00000
  Au5 Au 0.50000 0.60349 0.53929 1.00000
  Au6 Au 0.50000 0.93580 0.39651 1.00000
  Au7 Au 0.50000 0.46071 0.06420 1.00000
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