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LaZrCu2

Alexandria ALEX

Alex-ID: agm002822752 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
LaZrCu2
Alex-ID
agm002822752
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
176.21
ų
Cell a
7.6243
Å
Cell b
7.6243
Å
Cell c
6.1849
Å
α angle
51.95
°
β angle
51.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZrCu2
Cu
4.00 · 50.0%
Zr
2.00 · 25.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4726
eV/atom
Formation energy
0.3258
eV/atom
Corrected total energy
-40.9842
eV
Raw total energy
-40.9842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

LaCu2 Zr2Cu LaCu

Computed at

2017-01-19 21:44:09

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: agm002822752).

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 agm002822752
data_agm002822752
_cell_length_a     7.62428
_cell_length_b     7.62428
_cell_length_c     6.18495
_cell_angle_alpha  51.94933
_cell_angle_beta   51.94933
_cell_angle_gamma  90.00000
_cell_volume       176.20796
_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
  Cu1 Cu 0.59491 0.12500 0.25000 1.00000
  Cu2 Cu 0.15509 0.62500 0.25000 1.00000
  Cu3 Cu 0.37500 0.40509 0.75000 1.00000
  Cu4 Cu 0.87500 0.84491 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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