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ZrNp(UP2)2

Alexandria ALEX

Alex-ID: agm034902644 · Space group: Imma (#74)

Basic Information

Formula
ZrNp(UP2)2
Alex-ID
agm034902644
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
331.58
ų
Cell a
7.7682
Å
Cell b
7.7682
Å
Cell c
7.7682
Å
α angle
120.47
°
β angle
119.48
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNp(UP2)2
Zr
2.00 · 12.5%
Np
2.00 · 12.5%
U
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.0745
eV/atom
Corrected total energy
-148.6021
eV
Raw total energy
-148.6021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
27.5599
Total magnetisation
15.1715
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

ZrNp3(UP3)2 ZrU2P3

Computed at

2025-01-06 21:06:38

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: agm034902644).

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 agm034902644
data_agm034902644
_cell_length_a     7.76821
_cell_length_b     7.76821
_cell_length_c     7.76821
_cell_angle_alpha  120.46823
_cell_angle_beta   119.47555
_cell_angle_gamma  90.05084
_cell_volume       331.58266
_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
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  U3 U 0.50000 0.00000 0.00000 1.00000
  U4 U 0.50000 0.50000 0.50000 1.00000
  P1 P 0.75490 0.75504 0.50013 1.00000
  P2 P 0.75490 0.25477 0.99987 1.00000
  P3 P 0.24510 0.74523 0.00013 1.00000
  P4 P 0.24510 0.24496 0.49987 1.00000
  P5 P 0.75757 0.75052 0.00705 1.00000
  P6 P 0.24346 0.75052 0.49295 1.00000
  P7 P 0.75654 0.24948 0.50705 1.00000
  P8 P 0.24243 0.24948 0.99295 1.00000
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