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La5Zr

Alexandria ALEX

Alex-ID: agm005474564 · Space group: P6/mmm (#191)

Basic Information

Formula
La5Zr
Alex-ID
agm005474564
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
212.00
ų
Cell a
6.3982
Å
Cell b
6.3982
Å
Cell c
5.9800
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Zr
La
5.00 · 83.3%
Zr
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5414
eV/atom
Formation energy
0.5414
eV/atom
Corrected total energy
-29.9370
eV
Raw total energy
-29.9370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8086
Total magnetisation
-1.0871
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

Zr La

Computed at

2023-03-22 03:49:54.682828

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: agm005474564).

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 agm005474564
data_agm005474564
_cell_length_a     6.39816
_cell_length_b     6.39816
_cell_length_c     5.98001
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       212.00304
_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 0.00000 0.50000 0.50000 1.00000
  La2 La 0.33333 0.66667 0.00000 1.00000
  La3 La 0.50000 0.00000 0.50000 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  La5 La 0.66667 0.33333 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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