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Ac12Pr6Y

Alexandria ALEX

Alex-ID: agm006116855 · Space group: R-3 (#148)

Basic Information

Formula
Ac12Pr6Y
Alex-ID
agm006116855
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
790.74
ų
Cell a
10.2773
Å
Cell b
10.2773
Å
Cell c
10.2773
Å
α angle
110.83
°
β angle
110.83
°
γ angle
110.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Pr6Y
Ac
12.00 · 63.2%
Pr
6.00 · 31.6%
Y
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
0.0334
eV/atom
Corrected total energy
-83.8334
eV
Raw total energy
-83.8334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.8184
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

PrY2 Ac Pr

Computed at

2023-08-30 04:23:35.130307

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: agm006116855).

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 agm006116855
data_agm006116855
_cell_length_a     10.27729
_cell_length_b     10.27729
_cell_length_c     10.27729
_cell_angle_alpha  110.83192
_cell_angle_beta   110.83192
_cell_angle_gamma  110.83193
_cell_volume       790.73986
_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 0.37544 0.06396 0.58315 1.00000
  Ac2 Ac 0.06396 0.58315 0.37544 1.00000
  Ac3 Ac 0.58315 0.37544 0.06396 1.00000
  Ac4 Ac 0.62456 0.93604 0.41685 1.00000
  Ac5 Ac 0.93604 0.41685 0.62456 1.00000
  Ac6 Ac 0.41685 0.62456 0.93604 1.00000
  Ac7 Ac 0.10217 0.15494 0.73797 1.00000
  Ac8 Ac 0.26203 0.89783 0.84506 1.00000
  Ac9 Ac 0.84506 0.26203 0.89783 1.00000
  Ac10 Ac 0.89783 0.84506 0.26203 1.00000
  Ac11 Ac 0.73797 0.10217 0.15494 1.00000
  Ac12 Ac 0.15494 0.73797 0.10217 1.00000
  Pr1 Pr 0.21420 0.31700 0.46807 1.00000
  Pr2 Pr 0.68300 0.53193 0.78580 1.00000
  Pr3 Pr 0.53193 0.78580 0.68300 1.00000
  Pr4 Pr 0.78580 0.68300 0.53193 1.00000
  Pr5 Pr 0.31700 0.46807 0.21420 1.00000
  Pr6 Pr 0.46807 0.21420 0.31700 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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