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UZnCu

Alexandria ALEX

Alex-ID: agm002335596 · Space group: P6_3/mmc (#194)

Basic Information

Formula
UZnCu
Alex-ID
agm002335596
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
210.67
ų
Cell a
4.6389
Å
Cell b
5.6514
Å
Cell c
8.0360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UZnCu
Zn
4.00 · 33.3%
U
4.00 · 33.3%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
0.0752
eV/atom
Corrected total energy
-66.0027
eV
Raw total energy
-66.0027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
18.7622
Total magnetisation
11.3931
μB

Additional Information

Prototype ID

ABC_439_spg194

Decomposition

Zn8Cu5 U Cu

Computed at

2019-02-26 11:03:28

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: agm002335596).

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 agm002335596
data_agm002335596
_cell_length_a     4.63887
_cell_length_b     5.65136
_cell_length_c     8.03603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.67230
_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
  Zn1 Zn 0.75000 0.25022 0.58343 1.00000
  Zn2 Zn 0.25000 0.74983 0.41657 1.00000
  Zn3 Zn 0.25000 0.24978 0.08343 1.00000
  Zn4 Zn 0.75000 0.75017 0.91657 1.00000
  U1 U 0.25000 0.50004 0.75010 1.00000
  U2 U 0.75000 0.99996 0.25010 1.00000
  U3 U 0.75000 0.49996 0.24990 1.00000
  U4 U 0.25000 0.00004 0.74990 1.00000
  Cu1 Cu 0.25000 0.75000 0.08347 1.00000
  Cu2 Cu 0.25000 0.25009 0.41653 1.00000
  Cu3 Cu 0.75000 0.24991 0.91653 1.00000
  Cu4 Cu 0.75000 0.75000 0.58347 1.00000
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