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Zr3(NpU)4

Alexandria ALEX

Alex-ID: agm009487331 · Space group: Immm (#71)

Basic Information

Formula
Zr3(NpU)4
Alex-ID
agm009487331
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
238.94
ų
Cell a
10.7863
Å
Cell b
10.7863
Å
Cell c
10.7863
Å
α angle
154.39
°
β angle
153.82
°
γ angle
36.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(NpU)4
Zr
3.00 · 27.3%
Np
4.00 · 36.4%
U
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3353
eV/atom
Formation energy
0.3353
eV/atom
Corrected total energy
-118.8723
eV
Raw total energy
-118.8723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
24.9750
Total magnetisation
3.6408
μB

Additional Information

Prototype ID

A3B4C4_136_spg12

Decomposition

Zr Np U

Computed at

2024-03-09 05:59:13.866224

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: agm009487331).

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 agm009487331
data_agm009487331
_cell_length_a     10.78627
_cell_length_b     10.78627
_cell_length_c     10.78627
_cell_angle_alpha  154.39059
_cell_angle_beta   153.82408
_cell_angle_gamma  36.94571
_cell_volume       238.94120
_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 0.12752 0.12752 0.00000 1.00000
  Zr2 Zr 0.87248 0.87248 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.55850 0.05850 0.50000 1.00000
  Np2 Np 0.44150 0.94150 0.50000 1.00000
  Np3 Np 0.29212 0.29212 0.00000 1.00000
  Np4 Np 0.70788 0.70788 0.00000 1.00000
  U1 U 0.58846 0.58846 0.00000 1.00000
  U2 U 0.24578 0.74578 0.50000 1.00000
  U3 U 0.75422 0.25422 0.50000 1.00000
  U4 U 0.41154 0.41154 0.00000 1.00000
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