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La6ErIn5

Alexandria ALEX

Alex-ID: agm006115665 · Space group: Immm (#71)

Basic Information

Formula
La6ErIn5
Alex-ID
agm006115665
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
371.70
ų
Cell a
5.1420
Å
Cell b
9.2984
Å
Cell c
9.4160
Å
α angle
119.59
°
β angle
105.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6ErIn5
In
5.00 · 41.7%
La
6.00 · 50.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.3949
eV/atom
Corrected total energy
-52.7141
eV
Raw total energy
-52.7141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
12.7427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

La4ErIn3 LaIn

Computed at

2023-09-17 11:36:52.268156

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: agm006115665).

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 agm006115665
data_agm006115665
_cell_length_a     5.14204
_cell_length_b     9.29844
_cell_length_c     9.41599
_cell_angle_alpha  119.58711
_cell_angle_beta   105.84444
_cell_angle_gamma  90.00246
_cell_volume       371.70233
_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
  In1 In 0.65229 0.15229 0.30458 1.00000
  In2 In 0.33104 0.33104 0.66208 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.66896 0.66896 0.33792 1.00000
  In5 In 0.34771 0.84771 0.69542 1.00000
  La1 La 0.82757 0.56849 0.65516 1.00000
  La2 La 0.82759 0.08667 0.65516 1.00000
  La3 La 0.49999 0.73718 0.00000 1.00000
  La4 La 0.50001 0.26282 1.00000 1.00000
  La5 La 0.17241 0.91333 0.34484 1.00000
  La6 La 0.17243 0.43151 0.34484 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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