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La2Er2Al

Alexandria ALEX

Alex-ID: agm036727967 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Er2Al
Alex-ID
agm036727967
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.43
ų
Cell a
3.5613
Å
Cell b
3.5613
Å
Cell c
12.2010
Å
α angle
81.63
°
β angle
98.37
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Er2Al
La
2.00 · 40.0%
Er
2.00 · 40.0%
Al
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.1434
eV/atom
Corrected total energy
-23.4429
eV
Raw total energy
-23.4429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3256
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2_443_spg139

Decomposition

Er2Al La

Computed at

2025-04-16 19:30:51

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: agm036727967).

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 agm036727967
data_agm036727967
_cell_length_a     3.56132
_cell_length_b     3.56132
_cell_length_c     12.20103
_cell_angle_alpha  81.62862
_cell_angle_beta   98.37138
_cell_angle_gamma  90.01105
_cell_volume       151.43112
_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 0.81132 0.18868 0.62213 1.00000
  La2 La 0.18868 0.81132 0.37787 1.00000
  Er1 Er 0.57746 0.42254 0.15535 1.00000
  Er2 Er 0.42254 0.57746 0.84465 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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