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La3(ZrAl)2

Alexandria ALEX

Alex-ID: agm010092263 · Space group: C2/m (#12)

Basic Information

Formula
La3(ZrAl)2
Alex-ID
agm010092263
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.52
ų
Cell a
5.7749
Å
Cell b
5.7749
Å
Cell c
7.9039
Å
α angle
84.19
°
β angle
84.19
°
γ angle
43.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(ZrAl)2
La
3.00 · 42.9%
Zr
2.00 · 28.6%
Al
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1636
eV/atom
Formation energy
-0.1251
eV/atom
Corrected total energy
-40.2455
eV
Raw total energy
-40.2455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Zr4Al3 La LaAl

Computed at

2024-05-28 06:17:54.219784

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: agm010092263).

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 agm010092263
data_agm010092263
_cell_length_a     5.77489
_cell_length_b     5.77489
_cell_length_c     7.90393
_cell_angle_alpha  84.18966
_cell_angle_beta   84.18966
_cell_angle_gamma  43.84951
_cell_volume       181.51660
_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 0.00000 0.00000 1.00000
  La2 La 0.73236 0.73236 0.82991 1.00000
  La3 La 0.26764 0.26764 0.17009 1.00000
  Zr1 Zr 0.86191 0.86191 0.43699 1.00000
  Zr2 Zr 0.13809 0.13809 0.56301 1.00000
  Al1 Al 0.55882 0.55882 0.33135 1.00000
  Al2 Al 0.44118 0.44118 0.66865 1.00000
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