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La2Pr3Er4

Alexandria ALEX

Alex-ID: agm005628064 · Space group: P-1 (#2)

Basic Information

Formula
La2Pr3Er4
Alex-ID
agm005628064
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.40
ų
Cell a
6.3048
Å
Cell b
8.1174
Å
Cell c
6.2681
Å
α angle
104.86
°
β angle
80.32
°
γ angle
97.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr3Er4
La
2.00 · 22.2%
Pr
3.00 · 33.3%
Er
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
0.0274
eV/atom
Corrected total energy
-42.2113
eV
Raw total energy
-42.2113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6420
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

A2B3C4_698_spg2

Decomposition

Pr LaEr2

Computed at

2023-06-27 07:35:14.657140

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: agm005628064).

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 agm005628064
data_agm005628064
_cell_length_a     6.30484
_cell_length_b     8.11741
_cell_length_c     6.26806
_cell_angle_alpha  104.86042
_cell_angle_beta   80.31509
_cell_angle_gamma  97.42067
_cell_volume       304.39652
_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 0.66758 0.33296 0.33142 1.00000
  La2 La 0.33242 0.66704 0.66858 1.00000
  Pr1 Pr 0.88863 0.77734 0.44121 1.00000
  Pr2 Pr 0.11137 0.22266 0.55879 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.77271 0.55329 0.89097 1.00000
  Er2 Er 0.22729 0.44671 0.10903 1.00000
  Er3 Er 0.44779 0.88804 0.22235 1.00000
  Er4 Er 0.55221 0.11196 0.77765 1.00000
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