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La2Zr

Alexandria ALEX

Alex-ID: agm005481599 · Space group: I4/mcm (#140)

Basic Information

Formula
La2Zr
Alex-ID
agm005481599
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
192.67
ų
Cell a
6.3411
Å
Cell b
6.3411
Å
Cell c
6.3411
Å
α angle
105.21
°
β angle
105.21
°
γ angle
118.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Zr
La
4.00 · 66.7%
Zr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2166
eV/atom
Formation energy
0.2166
eV/atom
Corrected total energy
-35.5065
eV
Raw total energy
-35.5065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8047
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Zr La

Computed at

2023-03-22 03:48:18.057910

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: agm005481599).

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 agm005481599
data_agm005481599
_cell_length_a     6.34111
_cell_length_b     6.34111
_cell_length_c     6.34111
_cell_angle_alpha  105.20902
_cell_angle_beta   105.20902
_cell_angle_gamma  118.38005
_cell_volume       192.66997
_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 0.65720 0.15720 0.81439 1.00000
  La2 La 0.15720 0.34280 0.50000 1.00000
  La3 La 0.84280 0.65720 0.50000 1.00000
  La4 La 0.34280 0.84280 0.18561 1.00000
  Zr1 Zr 0.75000 0.75000 0.00000 1.00000
  Zr2 Zr 0.25000 0.25000 0.00000 1.00000
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