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Pr2Y4Th

Alexandria ALEX

Alex-ID: agm044806643 · Space group: R-3m (#166)

Basic Information

Formula
Pr2Y4Th
Alex-ID
agm044806643
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
233.76
ų
Cell a
20.3912
Å
Cell b
20.3912
Å
Cell c
20.3912
Å
α angle
10.26
°
β angle
10.26
°
γ angle
10.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y4Th
Pr
2.00 · 28.6%
Y
4.00 · 57.1%
Th
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
0.0337
eV/atom
Corrected total energy
-42.6068
eV
Raw total energy
-42.6068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
12.4116
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C4_507_spg12

Decomposition

Y2Th3 Pr PrY2

Computed at

2025-05-17 09:20:28

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: agm044806643).

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 agm044806643
data_agm044806643
_cell_length_a     20.39120
_cell_length_b     20.39120
_cell_length_c     20.39120
_cell_angle_alpha  10.26411
_cell_angle_beta   10.26411
_cell_angle_gamma  10.26411
_cell_volume       233.75753
_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 0.57149 0.57149 0.57149 1.00000
  Pr2 Pr 0.42851 0.42851 0.42851 1.00000
  Y1 Y 0.85706 0.85706 0.85706 1.00000
  Y2 Y 0.71199 0.71199 0.71199 1.00000
  Y3 Y 0.28801 0.28801 0.28801 1.00000
  Y4 Y 0.14294 0.14294 0.14294 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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