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U2PRu3

Alexandria ALEX

Alex-ID: agm040309518 · Space group: P6_3/mmc (#194)

Basic Information

Formula
U2PRu3
Alex-ID
agm040309518
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
196.43
ų
Cell a
5.4797
Å
Cell b
5.4797
Å
Cell c
7.5538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2PRu3
U
4.00 · 33.3%
P
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.5348
eV/atom
Corrected total energy
-118.0453
eV
Raw total energy
-118.0453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
13.7505
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2C3_427_spg9

Decomposition

U2PRu3

Computed at

2025-04-15 08:08:00

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: agm040309518).

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 agm040309518
data_agm040309518
_cell_length_a     5.47967
_cell_length_b     5.47967
_cell_length_c     7.55376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       196.42786
_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
  U1 U 0.66667 0.33333 0.42722 1.00000
  U2 U 0.33333 0.66667 0.57278 1.00000
  U3 U 0.33333 0.66667 0.92722 1.00000
  U4 U 0.66667 0.33333 0.07278 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.16739 0.33478 0.25000 1.00000
  Ru2 Ru 0.33478 0.16739 0.75000 1.00000
  Ru3 Ru 0.83261 0.66522 0.75000 1.00000
  Ru4 Ru 0.16739 0.83261 0.25000 1.00000
  Ru5 Ru 0.83261 0.16739 0.75000 1.00000
  Ru6 Ru 0.66522 0.83261 0.25000 1.00000
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