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La3Zr

Alexandria ALEX

Alex-ID: agm005498231 · Space group: Pmmn (#59)

Basic Information

Formula
La3Zr
Alex-ID
agm005498231
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
260.31
ų
Cell a
5.7926
Å
Cell b
6.2476
Å
Cell c
7.1929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Zr
La
6.00 · 75.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
0.1583
eV/atom
Corrected total energy
-45.3942
eV
Raw total energy
-45.3942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Zr La

Computed at

2023-03-19 05:33:53.942981

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: agm005498231).

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 agm005498231
data_agm005498231
_cell_length_a     5.79258
_cell_length_b     6.24759
_cell_length_c     7.19289
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.30832
_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 0.50000 0.65009 0.00000 1.00000
  La2 La 0.00000 0.82299 0.25150 1.00000
  La3 La 0.50000 0.17701 0.24850 1.00000
  La4 La 0.00000 0.34991 0.50000 1.00000
  La5 La 0.00000 0.82299 0.74850 1.00000
  La6 La 0.50000 0.17701 0.75150 1.00000
  Zr1 Zr 0.00000 0.32325 0.00000 1.00000
  Zr2 Zr 0.50000 0.67675 0.50000 1.00000
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