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LaZr4In

Alexandria ALEX

Alex-ID: agm005442948 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
LaZr4In
Alex-ID
agm005442948
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
153.04
ų
Cell a
6.0041
Å
Cell b
6.0041
Å
Cell c
6.0041
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZr4In
La
1.00 · 16.7%
Zr
4.00 · 66.7%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3378
eV/atom
Formation energy
0.1667
eV/atom
Corrected total energy
-40.8894
eV
Raw total energy
-40.8894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

La5In3 Zr3In Zr

Computed at

2023-03-22 03:30:24.157589

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: agm005442948).

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 agm005442948
data_agm005442948
_cell_length_a     6.00405
_cell_length_b     6.00405
_cell_length_c     6.00405
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       153.04489
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.88133 0.37289 0.37289 1.00000
  Zr2 Zr 0.37289 0.37289 0.88133 1.00000
  Zr3 Zr 0.37289 0.88133 0.37289 1.00000
  Zr4 Zr 0.37289 0.37289 0.37289 1.00000
  In1 In 0.75000 0.75000 0.75000 1.00000
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