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Pr2U5In

Alexandria ALEX

Alex-ID: agm012906848 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pr2U5In
Alex-ID
agm012906848
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
838.12
ų
Cell a
7.2908
Å
Cell b
10.5009
Å
Cell c
10.9472
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2U5In
Pr
8.00 · 25.0%
U
20.00 · 62.5%
In
4.00 · 12.5%

Energy & Stability

Energy above hull
0.4340
eV/atom
Formation energy
0.3082
eV/atom
Corrected total energy
-265.2505
eV
Raw total energy
-265.2505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
86.6471
Total magnetisation
4.5847
μB

Additional Information

Prototype ID

AB2C5_256_spg55

Decomposition

Pr3In U PrIn

Computed at

2024-07-18 17:18:29.891711

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: agm012906848).

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 agm012906848
data_agm012906848
_cell_length_a     7.29083
_cell_length_b     10.50088
_cell_length_c     10.94719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       838.11869
_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 0.50000 0.21245 0.05513 1.00000
  Pr2 Pr 0.50000 0.78755 0.94487 1.00000
  Pr3 Pr 0.50000 0.71245 0.44487 1.00000
  Pr4 Pr 0.50000 0.28755 0.55513 1.00000
  Pr5 Pr 0.74654 0.50000 0.00000 1.00000
  Pr6 Pr 0.25346 0.00000 0.50000 1.00000
  Pr7 Pr 0.25346 0.50000 0.00000 1.00000
  Pr8 Pr 0.74654 0.00000 0.50000 1.00000
  U1 U 0.75216 0.20277 0.79708 1.00000
  U2 U 0.75216 0.79723 0.20292 1.00000
  U3 U 0.24784 0.70277 0.70292 1.00000
  U4 U 0.24784 0.29723 0.29708 1.00000
  U5 U 0.24784 0.79723 0.20292 1.00000
  U6 U 0.24784 0.20277 0.79708 1.00000
  U7 U 0.75216 0.29723 0.29708 1.00000
  U8 U 0.75216 0.70277 0.70292 1.00000
  U9 U 0.00000 0.02994 0.79480 1.00000
  U10 U 0.00000 0.97006 0.20520 1.00000
  U11 U 0.00000 0.52994 0.70520 1.00000
  U12 U 0.00000 0.47006 0.29480 1.00000
  U13 U 0.50000 0.04410 0.76824 1.00000
  U14 U 0.50000 0.95590 0.23176 1.00000
  U15 U 0.50000 0.54410 0.73176 1.00000
  U16 U 0.50000 0.45590 0.26824 1.00000
  U17 U 0.79309 0.00000 0.00000 1.00000
  U18 U 0.20691 0.50000 0.50000 1.00000
  U19 U 0.20691 0.00000 0.00000 1.00000
  U20 U 0.79309 0.50000 0.50000 1.00000
  In1 In 0.00000 0.24222 0.55668 1.00000
  In2 In 0.00000 0.75778 0.44332 1.00000
  In3 In 0.00000 0.74222 0.94332 1.00000
  In4 In 0.00000 0.25778 0.05668 1.00000
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