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LaZrAu

Alexandria ALEX

Alex-ID: agm003154282 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaZrAu
Alex-ID
agm003154282
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
152.31
ų
Cell a
3.5975
Å
Cell b
8.6423
Å
Cell c
5.0076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZrAu
Au
2.00 · 33.3%
Zr
2.00 · 33.3%
La
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-0.4443
eV/atom
Corrected total energy
-36.1715
eV
Raw total energy
-36.1715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
5.6092
Total magnetisation
0.4707
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

Zr LaAu

Computed at

2015-04-27 07:00:03

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: agm003154282).

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 agm003154282
data_agm003154282
_cell_length_a     3.59749
_cell_length_b     8.64226
_cell_length_c     5.00757
_cell_angle_alpha  90.00012
_cell_angle_beta   89.99919
_cell_angle_gamma  101.95012
_cell_volume       152.31353
_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
  Au1 Au 0.32911 0.42206 0.35573 1.00000
  Au2 Au 0.10437 0.97676 0.85575 1.00000
  Zr1 Zr 0.47292 0.71192 0.85575 1.00000
  Zr2 Zr 0.96061 0.68692 0.35575 1.00000
  La1 La 0.64130 0.05195 0.35579 1.00000
  La2 La 0.79200 0.34693 0.85577 1.00000
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