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La13Er3

Alexandria ALEX

Alex-ID: agm007804234 · Space group: Amm2 (#38)

Basic Information

Formula
La13Er3
Alex-ID
agm007804234
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
566.65
ų
Cell a
7.3262
Å
Cell b
7.3262
Å
Cell c
10.5577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La13Er3
La
13.00 · 81.3%
Er
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
0.0120
eV/atom
Corrected total energy
-77.5535
eV
Raw total energy
-77.5535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
24.9558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B13_7_spg38

Decomposition

La7Er LaEr2

Computed at

2024-05-04 09:27:03.069545

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: agm007804234).

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 agm007804234
data_agm007804234
_cell_length_a     7.32615
_cell_length_b     7.32615
_cell_length_c     10.55770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.70568
_cell_volume       566.65050
_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 0.99822 0.50131 0.74652 1.00000
  La2 La 0.50127 0.50127 0.75384 1.00000
  La3 La 0.50131 0.99822 0.74652 1.00000
  La4 La 0.24937 0.75030 0.50000 1.00000
  La5 La 0.75030 0.24937 0.50000 1.00000
  La6 La 0.24874 0.24874 0.50000 1.00000
  La7 La 0.99822 0.50131 0.25348 1.00000
  La8 La 0.50127 0.50127 0.24616 1.00000
  La9 La 0.50131 0.99822 0.25348 1.00000
  La10 La 0.75378 0.75378 0.00000 1.00000
  La11 La 0.24421 0.75634 0.00000 1.00000
  La12 La 0.75634 0.24421 0.00000 1.00000
  La13 La 0.24693 0.24693 0.00000 1.00000
  Er1 Er 0.99838 0.99838 0.74441 1.00000
  Er2 Er 0.75198 0.75198 0.50000 1.00000
  Er3 Er 0.99838 0.99838 0.25559 1.00000
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