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Pr3Y2U3

Alexandria ALEX

Alex-ID: agm009732968 · Space group: Pmmm (#47)

Basic Information

Formula
Pr3Y2U3
Alex-ID
agm009732968
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
236.18
ų
Cell a
4.2713
Å
Cell b
5.5968
Å
Cell c
9.8794
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Y2U3
Pr
3.00 · 37.5%
Y
2.00 · 25.0%
U
3.00 · 37.5%

Energy & Stability

Energy above hull
0.4295
eV/atom
Formation energy
0.4261
eV/atom
Corrected total energy
-57.7339
eV
Raw total energy
-57.7339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
18.1848
Total magnetisation
-6.9711
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

Pr PrY2 U

Computed at

2024-06-02 03:00:23.276428

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: agm009732968).

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 agm009732968
data_agm009732968
_cell_length_a     4.27134
_cell_length_b     5.59679
_cell_length_c     9.87943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.17567
_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 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.24536 1.00000
  Y2 Y 0.00000 0.00000 0.75464 1.00000
  U1 U 0.50000 0.50000 0.17724 1.00000
  U2 U 0.50000 0.50000 0.82276 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
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