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U(Zn5Au)2

Alexandria ALEX

Alex-ID: agm005741990 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
U(Zn5Au)2
Alex-ID
agm005741990
Elements
3
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
432.25
ų
Cell a
6.9882
Å
Cell b
6.9882
Å
Cell c
8.9682
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(Zn5Au)2
U
2.00 · 7.7%
Zn
20.00 · 76.9%
Au
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.0865
eV/atom
Corrected total energy
-63.4986
eV
Raw total energy
-63.4986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
25.3051
Total magnetisation
5.7477
μB

Additional Information

Prototype ID

AB2C10_2_spg63

Decomposition

Zn3Au UZnAu U2Zn17

Computed at

2023-07-01 15:52:17.724711

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: agm005741990).

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 agm005741990
data_agm005741990
_cell_length_a     6.98822
_cell_length_b     6.98822
_cell_length_c     8.96819
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.26471
_cell_volume       432.25007
_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
  U1 U 0.87560 0.12440 0.75000 1.00000
  U2 U 0.12440 0.87560 0.25000 1.00000
  Zn1 Zn 0.38507 0.15085 0.75000 1.00000
  Zn2 Zn 0.61493 0.84915 0.25000 1.00000
  Zn3 Zn 0.84915 0.61493 0.75000 1.00000
  Zn4 Zn 0.15085 0.38507 0.25000 1.00000
  Zn5 Zn 0.52417 0.76530 0.75000 1.00000
  Zn6 Zn 0.47583 0.23470 0.25000 1.00000
  Zn7 Zn 0.23470 0.47583 0.75000 1.00000
  Zn8 Zn 0.76530 0.52417 0.25000 1.00000
  Zn9 Zn 0.85142 0.14858 0.39309 1.00000
  Zn10 Zn 0.14858 0.85142 0.89309 1.00000
  Zn11 Zn 0.85142 0.14858 0.10691 1.00000
  Zn12 Zn 0.14858 0.85142 0.60691 1.00000
  Zn13 Zn 0.61345 0.38655 0.93937 1.00000
  Zn14 Zn 0.38655 0.61345 0.43937 1.00000
  Zn15 Zn 0.61345 0.38655 0.56063 1.00000
  Zn16 Zn 0.38655 0.61345 0.06063 1.00000
  Zn17 Zn 0.78499 0.78499 0.00000 1.00000
  Zn18 Zn 0.21501 0.21501 0.50000 1.00000
  Zn19 Zn 0.21501 0.21501 0.00000 1.00000
  Zn20 Zn 0.78499 0.78499 0.50000 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
  Au4 Au 0.00000 0.50000 0.00000 1.00000
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