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LiZrIn

Alexandria ALEX

Alex-ID: agm003950996 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
LiZrIn
Alex-ID
agm003950996
Elements
3
Sites
3
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
63.12
ų
Cell a
5.2638
Å
Cell b
5.2638
Å
Cell c
5.2638
Å
α angle
145.80
°
β angle
128.88
°
γ angle
62.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZrIn
In
1.00 · 33.3%
Li
1.00 · 33.3%
Zr
1.00 · 33.3%

Energy & Stability

Energy above hull
0.2769
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-13.2080
eV
Raw total energy
-13.2080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1037
eV
DOS at Fermi level
1.8909
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_9_spg44

Decomposition

Li2In Zr3In ZrIn

Computed at

2023-03-06 19:13:41.198631

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: agm003950996).

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 agm003950996
data_agm003950996
_cell_length_a     5.26379
_cell_length_b     5.26379
_cell_length_c     5.26379
_cell_angle_alpha  145.80079
_cell_angle_beta   128.87619
_cell_angle_gamma  62.95254
_cell_volume       63.12399
_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 0.00163 0.00163 1.00000 1.00000
  Li1 Li 0.33544 0.33544 1.00000 1.00000
  Zr1 Zr 0.66293 0.66293 0.00000 1.00000
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