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La2Pr12Er5

Alexandria ALEX

Alex-ID: agm005672675 · Space group: C2/m (#12)

Basic Information

Formula
La2Pr12Er5
Alex-ID
agm005672675
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
672.07
ų
Cell a
10.1416
Å
Cell b
9.6061
Å
Cell c
8.1231
Å
α angle
89.35
°
β angle
90.00
°
γ angle
121.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr12Er5
La
2.00 · 10.5%
Pr
12.00 · 63.2%
Er
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1288
eV/atom
Formation energy
0.1259
eV/atom
Corrected total energy
-87.6836
eV
Raw total energy
-87.6836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.8923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

Pr2Er7 Pr LaEr2

Computed at

2023-06-26 04:39:30.056044

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: agm005672675).

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 agm005672675
data_agm005672675
_cell_length_a     10.14161
_cell_length_b     9.60610
_cell_length_c     8.12314
_cell_angle_alpha  89.35419
_cell_angle_beta   90.00000
_cell_angle_gamma  121.86188
_cell_volume       672.06760
_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 0.78284 0.00000 0.00000 1.00000
  La2 La 0.21716 0.00000 0.00000 1.00000
  Pr1 Pr 0.83683 0.67367 0.12505 1.00000
  Pr2 Pr 0.03853 0.61907 0.79043 1.00000
  Pr3 Pr 0.58055 0.61907 0.79043 1.00000
  Pr4 Pr 0.16703 0.78831 0.38806 1.00000
  Pr5 Pr 0.62127 0.78831 0.38806 1.00000
  Pr6 Pr 0.44846 0.89692 0.71484 1.00000
  Pr7 Pr 0.55154 0.10308 0.28516 1.00000
  Pr8 Pr 0.83297 0.21169 0.61194 1.00000
  Pr9 Pr 0.37873 0.21169 0.61194 1.00000
  Pr10 Pr 0.96147 0.38093 0.20957 1.00000
  Pr11 Pr 0.41945 0.38093 0.20957 1.00000
  Pr12 Pr 0.16317 0.32633 0.87495 1.00000
  Er1 Er 0.24793 0.49585 0.50853 1.00000
  Er2 Er 0.35185 0.70371 0.08471 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.64815 0.29629 0.91529 1.00000
  Er5 Er 0.75207 0.50415 0.49147 1.00000
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