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La2Er13

Alexandria ALEX

Alex-ID: agm003286191 · Space group: R-3m (#166)

Basic Information

Formula
La2Er13
Alex-ID
agm003286191
Elements
2
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
592.66
ų
Cell a
9.1270
Å
Cell b
9.1270
Å
Cell c
9.7599
Å
α angle
62.12
°
β angle
62.12
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Er13
La
2.00 · 13.3%
Er
13.00 · 86.7%

Energy & Stability

Energy above hull
0.6056
eV/atom
Formation energy
0.6022
eV/atom
Corrected total energy
-60.1397
eV
Raw total energy
-60.1397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.8281
Total magnetisation
-0.0064
μB

Additional Information

Prototype ID

A2B13_33_spg166

Decomposition

LaEr2 Er

Computed at

2022-01-14 15:44:29.464989

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: agm003286191).

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 agm003286191
data_agm003286191
_cell_length_a     9.12704
_cell_length_b     9.12704
_cell_length_c     9.75988
_cell_angle_alpha  62.12269
_cell_angle_beta   62.12269
_cell_angle_gamma  59.99999
_cell_volume       592.65585
_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 0.25480 0.25480 0.23559 1.00000
  La2 La 0.74520 0.74520 0.76441 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.48877 0.84763 0.17483 1.00000
  Er3 Er 0.48877 0.48877 0.17483 1.00000
  Er4 Er 0.84763 0.48877 0.17483 1.00000
  Er5 Er 0.15237 0.51123 0.82517 1.00000
  Er6 Er 0.51123 0.15237 0.82517 1.00000
  Er7 Er 0.51123 0.51123 0.82517 1.00000
  Er8 Er 0.26367 0.88854 0.58411 1.00000
  Er9 Er 0.26367 0.26367 0.58411 1.00000
  Er10 Er 0.88854 0.26367 0.58411 1.00000
  Er11 Er 0.11146 0.73633 0.41589 1.00000
  Er12 Er 0.73633 0.11146 0.41589 1.00000
  Er13 Er 0.73633 0.73633 0.41589 1.00000
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