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Pr4Y10Th

Alexandria ALEX

Alex-ID: agm005997747 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr4Y10Th
Alex-ID
agm005997747
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
525.19
ų
Cell a
8.1051
Å
Cell b
9.0123
Å
Cell c
9.0123
Å
α angle
78.33
°
β angle
63.28
°
γ angle
63.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Y10Th
Pr
4.00 · 26.7%
Y
10.00 · 66.7%
Th
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2612
eV/atom
Formation energy
0.2513
eV/atom
Corrected total energy
-87.4191
eV
Raw total energy
-87.4191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
18.2651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_59_spg139

Decomposition

Y2Th PrY2

Computed at

2023-08-08 20:48:41.865025

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: agm005997747).

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 agm005997747
data_agm005997747
_cell_length_a     8.10513
_cell_length_b     9.01226
_cell_length_c     9.01226
_cell_angle_alpha  78.33405
_cell_angle_beta   63.27733
_cell_angle_gamma  63.27733
_cell_volume       525.19277
_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 0.22513 0.99985 0.54989 1.00000
  Pr2 Pr 0.77502 0.45011 0.99985 1.00000
  Pr3 Pr 0.22498 0.54989 0.00015 1.00000
  Pr4 Pr 0.77487 0.00015 0.45011 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.70537 0.20686 0.79303 1.00000
  Y3 Y 0.08777 0.20697 0.20686 1.00000
  Y4 Y 0.50160 0.79303 0.79314 1.00000
  Y5 Y 0.70526 0.79314 0.20697 1.00000
  Y6 Y 0.29463 0.79314 0.20697 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.29474 0.20686 0.79303 1.00000
  Y9 Y 0.49840 0.20697 0.20686 1.00000
  Y10 Y 0.91223 0.79303 0.79314 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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