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La4PrSm2Er

Alexandria ALEX

Alex-ID: agm004771323 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4PrSm2Er
Alex-ID
agm004771323
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
281.80
ų
Cell a
5.2590
Å
Cell b
5.2289
Å
Cell c
11.5052
Å
α angle
62.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PrSm2Er
La
4.00 · 50.0%
Pr
1.00 · 12.5%
Sm
2.00 · 25.0%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-38.3692
eV
Raw total energy
-38.3692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
11.8366
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

La5Pr LaEr2 La2Pr La3PrSm4

Computed at

2022-07-16 18:34:53.850337

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: agm004771323).

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 agm004771323
data_agm004771323
_cell_length_a     5.25900
_cell_length_b     5.22892
_cell_length_c     11.50523
_cell_angle_alpha  62.95935
_cell_angle_beta   90.00006
_cell_angle_gamma  89.99938
_cell_volume       281.79543
_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 0.00000 0.75343 0.74699 1.00000
  La2 La 0.99999 0.24657 0.25300 1.00000
  La3 La 0.50000 0.74689 0.25295 1.00000
  La4 La 0.50000 0.25311 0.74705 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Sm1 Sm 0.00000 0.00000 1.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.49999 0.50000 1.00000
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