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Zr2Cu2Si

Alexandria ALEX

Alex-ID: agm005407551 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr2Cu2Si
Alex-ID
agm005407551
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
87.35
ų
Cell a
8.5115
Å
Cell b
8.5115
Å
Cell c
8.5115
Å
α angle
157.88
°
β angle
157.88
°
γ angle
31.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Cu2Si
Zr
2.00 · 40.0%
Cu
2.00 · 40.0%
Si
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4359
eV/atom
Formation energy
-0.0611
eV/atom
Corrected total energy
-31.1447
eV
Raw total energy
-31.1447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0593
eV
DOS at Fermi level
3.2925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Zr3(Cu2Si)2 Zr14Cu51 Zr3Si2

Computed at

2023-03-17 21:23:12.270823

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: agm005407551).

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 agm005407551
data_agm005407551
_cell_length_a     8.51149
_cell_length_b     8.51149
_cell_length_c     8.51149
_cell_angle_alpha  157.88152
_cell_angle_beta   157.88152
_cell_angle_gamma  31.48089
_cell_volume       87.35391
_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 0.60574 0.60574 0.00000 1.00000
  Zr2 Zr 0.39426 0.39426 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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