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Zr5U2Nb

Alexandria ALEX

Alex-ID: agm044702932 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr5U2Nb
Alex-ID
agm044702932
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
182.25
ų
Cell a
6.4921
Å
Cell b
6.4921
Å
Cell c
6.4921
Å
α angle
123.48
°
β angle
123.48
°
γ angle
84.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5U2Nb
Zr
5.00 · 62.5%
U
2.00 · 25.0%
Nb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3306
eV/atom
Formation energy
0.3295
eV/atom
Corrected total energy
-72.7505
eV
Raw total energy
-72.7505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.8838
Total magnetisation
6.8083
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

Zr U ZrNb17

Computed at

2024-10-23 01:23:07.402986

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: agm044702932).

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 agm044702932
data_agm044702932
_cell_length_a     6.49211
_cell_length_b     6.49211
_cell_length_c     6.49211
_cell_angle_alpha  123.47689
_cell_angle_beta   123.47689
_cell_angle_gamma  84.07646
_cell_volume       182.24906
_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
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  Zr4 Zr 0.50000 0.00000 0.00000 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
  U1 U 0.00000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
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