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Pr2USiN5

Alexandria ALEX

Alex-ID: agm005151886 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pr2USiN5
Alex-ID
agm005151886
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
261.80
ų
Cell a
3.4273
Å
Cell b
7.2690
Å
Cell c
10.8137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2USiN5
Pr
4.00 · 22.2%
U
2.00 · 11.1%
Si
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-1.4058
eV/atom
Corrected total energy
-157.3866
eV
Raw total energy
-157.3866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
5.9832
Total magnetisation
1.4480
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

U4N7 Pr2UN4 Pr3Si6N11 Pr2UN3

Computed at

2023-01-16 22:49:29.102937

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: agm005151886).

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 agm005151886
data_agm005151886
_cell_length_a     3.42725
_cell_length_b     7.26899
_cell_length_c     10.81367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.63553
_cell_volume       261.80428
_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 0.86643 0.73285 0.83611 1.00000
  Pr2 Pr 0.10388 0.20776 0.67361 1.00000
  Pr3 Pr 0.13357 0.26715 0.33611 1.00000
  Pr4 Pr 0.89612 0.79224 0.17361 1.00000
  U1 U 0.80343 0.60686 0.53605 1.00000
  U2 U 0.19657 0.39314 0.03605 1.00000
  Si1 Si 0.54757 0.09515 0.92201 1.00000
  Si2 Si 0.45243 0.90485 0.42201 1.00000
  N1 N 0.34373 0.68746 0.01182 1.00000
  N2 N 0.67380 0.34760 0.89929 1.00000
  N3 N 0.49186 0.98372 0.78251 1.00000
  N4 N 0.28888 0.57776 0.66547 1.00000
  N5 N 0.96823 0.93645 0.49710 1.00000
  N6 N 0.65627 0.31254 0.51182 1.00000
  N7 N 0.32620 0.65240 0.39929 1.00000
  N8 N 0.50814 0.01628 0.28251 1.00000
  N9 N 0.71112 0.42224 0.16547 1.00000
  N10 N 0.03177 0.06355 0.99710 1.00000
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