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Pr10Y4Th

Alexandria ALEX

Alex-ID: agm005997756 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr10Y4Th
Alex-ID
agm005997756
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
540.55
ų
Cell a
8.2260
Å
Cell b
9.0900
Å
Cell c
9.0900
Å
α angle
78.19
°
β angle
63.10
°
γ angle
63.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr10Y4Th
Pr
10.00 · 66.7%
Y
4.00 · 26.7%
Th
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2286
eV/atom
Formation energy
0.2239
eV/atom
Corrected total energy
-77.7548
eV
Raw total energy
-77.7548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.8393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_59_spg139

Decomposition

Y2Th3 Pr PrY2

Computed at

2023-08-08 22:13:58.076216

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: agm005997756).

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 agm005997756
data_agm005997756
_cell_length_a     8.22600
_cell_length_b     9.09003
_cell_length_c     9.09003
_cell_angle_alpha  78.18615
_cell_angle_beta   63.09749
_cell_angle_gamma  63.09748
_cell_volume       540.54565
_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 0.25000 0.50000 0.50000 1.00000
  Pr2 Pr 0.70650 0.21273 0.78749 1.00000
  Pr3 Pr 0.08077 0.21251 0.21273 1.00000
  Pr4 Pr 0.50601 0.78749 0.78727 1.00000
  Pr5 Pr 0.70672 0.78727 0.21251 1.00000
  Pr6 Pr 0.29350 0.78727 0.21251 1.00000
  Pr7 Pr 0.75000 0.50000 0.50000 1.00000
  Pr8 Pr 0.29328 0.21273 0.78749 1.00000
  Pr9 Pr 0.49399 0.21251 0.21273 1.00000
  Pr10 Pr 0.91923 0.78749 0.78727 1.00000
  Y1 Y 0.22516 0.00024 0.54945 1.00000
  Y2 Y 0.77460 0.45055 0.00024 1.00000
  Y3 Y 0.22540 0.54945 0.99976 1.00000
  Y4 Y 0.77484 0.99976 0.45055 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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