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ZrCu

Alexandria ALEX

Alex-ID: agm004445307 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
ZrCu
Alex-ID
agm004445307
Elements
2
Sites
8
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
150.98
ų
Cell a
5.2660
Å
Cell b
5.2660
Å
Cell c
5.4444
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCu
Zr
4.00 · 50.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3175
eV/atom
Formation energy
0.1935
eV/atom
Corrected total energy
-49.2840
eV
Raw total energy
-49.2840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0752
eV
DOS at Fermi level
7.1787
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_2133_spg14

Decomposition

Zr2Cu Zr7Cu10

Computed at

2022-05-30 03:10:50.838746

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: agm004445307).

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 agm004445307
data_agm004445307
_cell_length_a     5.26601
_cell_length_b     5.26601
_cell_length_c     5.44443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.97873
_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 0.80074 0.80074 0.00000 1.00000
  Zr2 Zr 0.30074 0.69926 0.50000 1.00000
  Zr3 Zr 0.69926 0.30074 0.50000 1.00000
  Zr4 Zr 0.19926 0.19926 0.00000 1.00000
  Cu1 Cu 0.67587 0.32413 0.00000 1.00000
  Cu2 Cu 0.17587 0.17587 0.50000 1.00000
  Cu3 Cu 0.82413 0.82413 0.50000 1.00000
  Cu4 Cu 0.32413 0.67587 0.00000 1.00000
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