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LaErAl

Alexandria ALEX

Alex-ID: agm005679618 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LaErAl
Alex-ID
agm005679618
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
180.09
ų
Cell a
4.7452
Å
Cell b
4.7452
Å
Cell c
7.9978
Å
α angle
89.76
°
β angle
90.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaErAl
La
2.00 · 33.3%
Er
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-27.7265
eV
Raw total energy
-27.7265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.0908
Total magnetisation
-1.4445
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

Er2Al La LaAl

Computed at

2023-06-16 20:43:53.561992

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: agm005679618).

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 agm005679618
data_agm005679618
_cell_length_a     4.74523
_cell_length_b     4.74523
_cell_length_c     7.99781
_cell_angle_alpha  89.75844
_cell_angle_beta   90.24156
_cell_angle_gamma  89.99908
_cell_volume       180.08544
_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 0.75188 0.24812 0.35235 1.00000
  La2 La 0.24812 0.75188 0.64765 1.00000
  Er1 Er 0.74996 0.74996 0.00000 1.00000
  Er2 Er 0.25004 0.25004 1.00000 1.00000
  Al1 Al 0.25210 0.74790 0.24700 1.00000
  Al2 Al 0.74790 0.25210 0.75300 1.00000
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