Navigation

HEAS Data Platform · Materials Science Database

LaZrCu

Alexandria ALEX

Alex-ID: agm003062425 · Space group: Ima2 (#46)

Alexandria Database API

Basic Information

Formula
LaZrCu
Alex-ID
agm003062425
Elements
3
Sites
6
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
139.89
ų
Cell a
5.7730
Å
Cell b
5.7593
Å
Cell c
5.7694
Å
α angle
94.32
°
β angle
61.00
°
γ angle
63.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZrCu
Zr
2.00 · 33.3%
Cu
2.00 · 33.3%
La
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1503
eV/atom
Formation energy
0.0431
eV/atom
Corrected total energy
-35.0122
eV
Raw total energy
-35.0122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
4.9116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Zr2Cu La LaCu

Computed at

2015-04-27 04:25:06

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: agm003062425).

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 agm003062425
data_agm003062425
_cell_length_a     5.77302
_cell_length_b     5.75931
_cell_length_c     5.76944
_cell_angle_alpha  94.31611
_cell_angle_beta   60.99900
_cell_angle_gamma  63.78020
_cell_volume       139.89354
_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 0.54186 0.65460 0.84613 1.00000
  Zr2 Zr 0.04390 0.05422 0.74471 1.00000
  Cu1 Cu 0.01170 0.13219 0.29742 1.00000
  Cu2 Cu 0.51897 0.13004 0.79148 1.00000
  La1 La 0.85004 0.69202 0.18908 1.00000
  La2 La 0.34789 0.40296 0.39959 1.00000
Get direct link