Navigation

HEAS Data Platform · Materials Science Database

LaZrTi2Sn

Alexandria ALEX

Alex-ID: agm001567115 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaZrTi2Sn
Alex-ID
agm001567115
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
149.89
ų
Cell a
5.0652
Å
Cell b
5.8421
Å
Cell c
5.0652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZrTi2Sn
Ti
2.00 · 40.0%
Sn
1.00 · 20.0%
Zr
1.00 · 20.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
1.2771
eV/atom
Formation energy
0.9201
eV/atom
Corrected total energy
-28.6678
eV
Raw total energy
-28.6678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1186
Total magnetisation
1.1637
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

LaZr2Sn La4ZrSn3 Zr5Sn3 Ti

Computed at

2016-11-18 14:29:07

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: agm001567115).

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 agm001567115
data_agm001567115
_cell_length_a     5.06518
_cell_length_b     5.84213
_cell_length_c     5.06518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.88618
_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
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.50000 0.00000 1.00000
Get direct link