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La3Er2Al7

Alexandria ALEX

Alex-ID: agm101490707 · Space group: R-3m (#166)

Basic Information

Formula
La3Er2Al7
Alex-ID
agm101490707
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
285.05
ų
Cell a
10.0415
Å
Cell b
10.0415
Å
Cell c
10.0415
Å
α angle
34.19
°
β angle
34.19
°
γ angle
34.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Er2Al7
La
3.00 · 25.0%
Er
2.00 · 16.7%
Al
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.3886
eV/atom
Corrected total energy
-54.7901
eV
Raw total energy
-54.7901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8826
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

ErAl2 LaAl

Computed at

2025-05-18 12:31:36

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: agm101490707).

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 agm101490707
data_agm101490707
_cell_length_a     10.04149
_cell_length_b     10.04149
_cell_length_c     10.04149
_cell_angle_alpha  34.18762
_cell_angle_beta   34.18762
_cell_angle_gamma  34.18762
_cell_volume       285.04684
_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 0.85941 0.85941 0.85941 1.00000
  La3 La 0.14059 0.14059 0.14059 1.00000
  Er1 Er 0.66679 0.66679 0.66679 1.00000
  Er2 Er 0.33321 0.33321 0.33321 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.41044 0.41044 0.91218 1.00000
  Al3 Al 0.91218 0.41044 0.41044 1.00000
  Al4 Al 0.41044 0.91218 0.41044 1.00000
  Al5 Al 0.58956 0.58956 0.08782 1.00000
  Al6 Al 0.58956 0.08782 0.58956 1.00000
  Al7 Al 0.08782 0.58956 0.58956 1.00000
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