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La4Pr5Er3

Alexandria ALEX

Alex-ID: agm003383160 · Space group: C2/m (#12)

Basic Information

Formula
La4Pr5Er3
Alex-ID
agm003383160
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
431.22
ų
Cell a
6.0759
Å
Cell b
8.8623
Å
Cell c
9.8924
Å
α angle
105.91
°
β angle
72.12
°
γ angle
69.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr5Er3
La
4.00 · 33.3%
Pr
5.00 · 41.7%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2029
eV/atom
Formation energy
0.1961
eV/atom
Corrected total energy
-54.9644
eV
Raw total energy
-54.9644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
19.2893
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C5_46_spg12

Decomposition

La3Pr5 Pr LaEr2

Computed at

2022-02-12 06:46:02.730626

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: agm003383160).

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 agm003383160
data_agm003383160
_cell_length_a     6.07589
_cell_length_b     8.86228
_cell_length_c     9.89241
_cell_angle_alpha  105.90684
_cell_angle_beta   72.11555
_cell_angle_gamma  69.95276
_cell_volume       431.21873
_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 0.85709 0.22673 0.05909 1.00000
  La2 La 0.15765 0.06144 0.62327 1.00000
  La3 La 0.84235 0.93856 0.37673 1.00000
  La4 La 0.14291 0.77327 0.94091 1.00000
  Pr1 Pr 0.63051 0.94405 0.79494 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.21752 0.45334 0.11162 1.00000
  Pr4 Pr 0.78248 0.54666 0.88838 1.00000
  Pr5 Pr 0.36949 0.05595 0.20506 1.00000
  Er1 Er 0.51758 0.69169 0.27315 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.48242 0.30831 0.72685 1.00000
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