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Zr2Np5U2

Alexandria ALEX

Alex-ID: agm009811684 · Space group: P1 (#1)

Basic Information

Formula
Zr2Np5U2
Alex-ID
agm009811684
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
184.77
ų
Cell a
3.4531
Å
Cell b
7.7293
Å
Cell c
7.8185
Å
α angle
88.33
°
β angle
110.79
°
γ angle
108.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Np5U2
Zr
2.00 · 22.2%
Np
5.00 · 55.6%
U
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1291
eV/atom
Formation energy
0.1291
eV/atom
Corrected total energy
-103.2142
eV
Raw total energy
-103.2142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_392_spg12

Decomposition

Zr Np U

Computed at

2024-04-21 08:59:18.707796

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: agm009811684).

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 agm009811684
data_agm009811684
_cell_length_a     3.45313
_cell_length_b     7.72934
_cell_length_c     7.81850
_cell_angle_alpha  88.33212
_cell_angle_beta   110.79415
_cell_angle_gamma  108.00678
_cell_volume       184.76601
_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 0.74372 0.35934 0.03149 1.00000
  Zr2 Zr 0.44128 0.69321 0.00165 1.00000
  Np1 Np 0.49345 0.99920 0.28246 1.00000
  Np2 Np 0.28118 0.99270 0.70818 1.00000
  Np3 Np 0.79035 0.67066 0.62263 1.00000
  Np4 Np 0.24223 0.23033 0.36655 1.00000
  Np5 Np 0.01313 0.02150 0.95007 1.00000
  U1 U 0.91182 0.36337 0.66263 1.00000
  U2 U 0.08285 0.66969 0.37434 1.00000
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