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La3NdEr3

Alexandria ALEX

Alex-ID: agm005877223 · Space group: R-3 (#148)

Basic Information

Formula
La3NdEr3
Alex-ID
agm005877223
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
489.01
ų
Cell a
8.3294
Å
Cell b
8.3294
Å
Cell c
8.3294
Å
α angle
69.41
°
β angle
69.41
°
γ angle
69.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3NdEr3
La
6.00 · 42.9%
Nd
2.00 · 14.3%
Er
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
0.1334
eV/atom
Corrected total energy
-64.6195
eV
Raw total energy
-64.6195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
19.1069
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C3_413_spg148

Decomposition

La2Nd LaNd LaEr2

Computed at

2023-08-06 05:42:37.734523

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: agm005877223).

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 agm005877223
data_agm005877223
_cell_length_a     8.32945
_cell_length_b     8.32945
_cell_length_c     8.32945
_cell_angle_alpha  69.41332
_cell_angle_beta   69.41332
_cell_angle_gamma  69.41331
_cell_volume       489.00589
_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 0.72995 0.16484 0.87262 1.00000
  La2 La 0.16484 0.87262 0.72995 1.00000
  La3 La 0.87262 0.72995 0.16484 1.00000
  La4 La 0.12738 0.27005 0.83516 1.00000
  La5 La 0.83516 0.12738 0.27005 1.00000
  La6 La 0.27005 0.83516 0.12738 1.00000
  Nd1 Nd 0.40876 0.40876 0.40876 1.00000
  Nd2 Nd 0.59124 0.59124 0.59124 1.00000
  Er1 Er 0.68964 0.55427 0.97412 1.00000
  Er2 Er 0.97412 0.68964 0.55427 1.00000
  Er3 Er 0.55427 0.97412 0.68964 1.00000
  Er4 Er 0.44573 0.02588 0.31036 1.00000
  Er5 Er 0.02588 0.31036 0.44573 1.00000
  Er6 Er 0.31036 0.44573 0.02588 1.00000
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