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Pr7(Y8Th3)2

Alexandria ALEX

Alex-ID: agm005716631 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Pr7(Y8Th3)2
Alex-ID
agm005716631
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
998.00
ų
Cell a
11.2172
Å
Cell b
11.2172
Å
Cell c
11.2172
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7(Y8Th3)2
Pr
7.00 · 24.1%
Y
16.00 · 55.2%
Th
6.00 · 20.7%

Energy & Stability

Energy above hull
0.3483
eV/atom
Formation energy
0.3376
eV/atom
Corrected total energy
-171.6392
eV
Raw total energy
-171.6392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
58.7114
Total magnetisation
1.6698
μB

Additional Information

Prototype ID

A6B7C16_0_spg225

Decomposition

Y2Th3 Pr PrY2

Computed at

2023-07-01 05:36:54.531645

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: agm005716631).

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 agm005716631
data_agm005716631
_cell_length_a     11.21715
_cell_length_b     11.21715
_cell_length_c     11.21715
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       998.00482
_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
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.50000 0.50000 1.00000
  Pr5 Pr 0.50000 0.00000 0.00000 1.00000
  Pr6 Pr 0.00000 0.00000 0.50000 1.00000
  Pr7 Pr 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.87882 0.87882 0.36355 1.00000
  Y2 Y 0.87882 0.87882 0.87882 1.00000
  Y3 Y 0.87882 0.36355 0.87882 1.00000
  Y4 Y 0.36355 0.87882 0.87882 1.00000
  Y5 Y 0.12118 0.12118 0.12118 1.00000
  Y6 Y 0.12118 0.12118 0.63645 1.00000
  Y7 Y 0.12118 0.63645 0.12118 1.00000
  Y8 Y 0.63645 0.12118 0.12118 1.00000
  Y9 Y 0.65842 0.65842 0.02474 1.00000
  Y10 Y 0.65842 0.65842 0.65842 1.00000
  Y11 Y 0.65842 0.02474 0.65842 1.00000
  Y12 Y 0.02474 0.65842 0.65842 1.00000
  Y13 Y 0.34158 0.34158 0.34158 1.00000
  Y14 Y 0.34158 0.34158 0.97526 1.00000
  Y15 Y 0.34158 0.97526 0.34158 1.00000
  Y16 Y 0.97526 0.34158 0.34158 1.00000
  Th1 Th 0.33271 0.66729 0.33271 1.00000
  Th2 Th 0.66729 0.33271 0.66729 1.00000
  Th3 Th 0.66729 0.33271 0.33271 1.00000
  Th4 Th 0.33271 0.66729 0.66729 1.00000
  Th5 Th 0.66729 0.66729 0.33271 1.00000
  Th6 Th 0.33271 0.33271 0.66729 1.00000
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