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La8Pr2Er

Alexandria ALEX

Alex-ID: agm005864483 · Space group: Immm (#71)

Basic Information

Formula
La8Pr2Er
Alex-ID
agm005864483
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
402.19
ų
Cell a
5.8116
Å
Cell b
8.3427
Å
Cell c
9.7282
Å
α angle
115.38
°
β angle
107.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Pr2Er
La
8.00 · 72.7%
Pr
2.00 · 18.2%
Er
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
0.0983
eV/atom
Corrected total energy
-52.4692
eV
Raw total energy
-52.4692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5264
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C8_1013_spg71

Decomposition

La5Pr La2Pr LaEr2

Computed at

2023-09-26 21:51:55

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: agm005864483).

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 agm005864483
data_agm005864483
_cell_length_a     5.81159
_cell_length_b     8.34271
_cell_length_c     9.72819
_cell_angle_alpha  115.37687
_cell_angle_beta   107.37941
_cell_angle_gamma  90.00001
_cell_volume       402.19192
_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 0.63422 0.83666 0.26844 1.00000
  La2 La 0.36597 0.56806 0.73193 1.00000
  La3 La 0.15821 0.15836 0.31641 1.00000
  La4 La 0.99997 0.28993 0.99993 1.00000
  La5 La 0.84179 0.84164 0.68359 1.00000
  La6 La 0.63403 0.43194 0.26807 1.00000
  La7 La 0.36578 0.16333 0.73156 1.00000
  La8 La 0.00003 0.71007 0.00007 1.00000
  Pr1 Pr 0.20221 0.70192 0.40441 1.00000
  Pr2 Pr 0.79779 0.29808 0.59559 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
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