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ZrUNb2(Fe8Cu3)2

Alexandria ALEX

Alex-ID: agm010719396 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
ZrUNb2(Fe8Cu3)2
Alex-ID
agm010719396
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
341.36
ų
Cell a
6.4437
Å
Cell b
6.4437
Å
Cell c
12.0089
Å
α angle
91.18
°
β angle
91.18
°
γ angle
43.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrUNb2(Fe8Cu3)2
Zr
1.00 · 3.8%
U
1.00 · 3.8%
Nb
2.00 · 7.7%
Fe
16.00 · 61.5%
Cu
6.00 · 23.1%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
0.0584
eV/atom
Corrected total energy
-198.8202
eV
Raw total energy
-198.8202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
24.8024
Total magnetisation
28.8652
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

ZrFe2 U2Fe3 Fe Cu NbFe2

Computed at

2024-07-09 10:25:11.511428

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: agm010719396).

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 agm010719396
data_agm010719396
_cell_length_a     6.44369
_cell_length_b     6.44369
_cell_length_c     12.00889
_cell_angle_alpha  91.18019
_cell_angle_beta   91.18019
_cell_angle_gamma  43.21718
_cell_volume       341.35613
_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 0.00026 0.00026 0.99937 1.00000
  U1 U 0.49915 0.49915 0.50141 1.00000
  Nb1 Nb 0.68911 0.68911 0.31232 1.00000
  Nb2 Nb 0.18283 0.18283 0.81565 1.00000
  Fe1 Fe 0.59381 0.59381 0.09600 1.00000
  Fe2 Fe 0.08650 0.08650 0.59014 1.00000
  Fe3 Fe 0.91307 0.91307 0.41383 1.00000
  Fe4 Fe 0.40181 0.40181 0.90767 1.00000
  Fe5 Fe 0.11982 0.11982 0.38047 1.00000
  Fe6 Fe 0.61439 0.61439 0.88483 1.00000
  Fe7 Fe 0.38376 0.38376 0.11587 1.00000
  Fe8 Fe 0.87986 0.87986 0.62098 1.00000
  Fe9 Fe 0.24798 0.74991 0.25091 1.00000
  Fe10 Fe 0.74503 0.24703 0.75452 1.00000
  Fe11 Fe 0.74991 0.24798 0.25091 1.00000
  Fe12 Fe 0.24703 0.74503 0.75452 1.00000
  Fe13 Fe 0.99915 0.49688 0.50199 1.00000
  Fe14 Fe 0.49708 0.99634 0.00226 1.00000
  Fe15 Fe 0.49688 0.99915 0.50199 1.00000
  Fe16 Fe 0.99634 0.49708 0.00226 1.00000
  Cu1 Cu 0.32509 0.32509 0.32399 1.00000
  Cu2 Cu 0.82512 0.82512 0.83058 1.00000
  Cu3 Cu 0.17188 0.17188 0.17199 1.00000
  Cu4 Cu 0.67361 0.67361 0.67779 1.00000
  Cu5 Cu 0.83330 0.83330 0.16615 1.00000
  Cu6 Cu 0.32733 0.32733 0.67159 1.00000
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