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LaZrIn

Alexandria ALEX

Alex-ID: agm003979151 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
LaZrIn
Alex-ID
agm003979151
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
81.37
ų
Cell a
7.6152
Å
Cell b
7.6152
Å
Cell c
3.3531
Å
α angle
77.28
°
β angle
77.28
°
γ angle
25.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZrIn
In
1.00 · 33.3%
La
1.00 · 33.3%
Zr
1.00 · 33.3%

Energy & Stability

Energy above hull
0.2186
eV/atom
Formation energy
-0.1224
eV/atom
Corrected total energy
-16.6125
eV
Raw total energy
-16.6125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
3.5419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

La5In3 Zr3In LaIn

Computed at

2023-02-25 10:39:18.459399

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: agm003979151).

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 agm003979151
data_agm003979151
_cell_length_a     7.61519
_cell_length_b     7.61520
_cell_length_c     3.35313
_cell_angle_alpha  77.28131
_cell_angle_beta   77.28181
_cell_angle_gamma  25.43688
_cell_volume       81.36523
_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
  In1 In 0.01128 0.01128 0.98872 1.00000
  La1 La 0.33656 0.33656 0.66344 1.00000
  Zr1 Zr 0.65216 0.65216 0.34784 1.00000
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