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La2Pr5Y3

Alexandria ALEX

Alex-ID: agm005604776 · Space group: C2/c (#15)

Basic Information

Formula
La2Pr5Y3
Alex-ID
agm005604776
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
713.22
ų
Cell a
10.1216
Å
Cell b
10.1337
Å
Cell c
11.3079
Å
α angle
128.37
°
β angle
128.34
°
γ angle
67.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr5Y3
La
4.00 · 20.0%
Pr
10.00 · 50.0%
Y
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1809
eV/atom
Formation energy
0.1733
eV/atom
Corrected total energy
-102.8607
eV
Raw total energy
-102.8607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
34.5929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

La3Pr5 PrY2 Pr

Computed at

2023-06-25 16:53:21.891736

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: agm005604776).

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 agm005604776
data_agm005604776
_cell_length_a     10.12162
_cell_length_b     10.13373
_cell_length_c     11.30792
_cell_angle_alpha  128.36798
_cell_angle_beta   128.34396
_cell_angle_gamma  67.31133
_cell_volume       713.21914
_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 0.78018 0.02880 0.74991 1.00000
  La2 La 0.21982 0.97120 0.25009 1.00000
  La3 La 0.46973 0.72111 0.74991 1.00000
  La4 La 0.53027 0.27889 0.25009 1.00000
  Pr1 Pr 0.27983 0.52983 0.05965 1.00000
  Pr2 Pr 0.72017 0.47017 0.94035 1.00000
  Pr3 Pr 0.02532 0.77532 0.55064 1.00000
  Pr4 Pr 0.51322 0.26322 0.52644 1.00000
  Pr5 Pr 0.97468 0.22468 0.44936 1.00000
  Pr6 Pr 0.48678 0.73678 0.47356 1.00000
  Pr7 Pr 0.88116 0.61950 0.75702 1.00000
  Pr8 Pr 0.11884 0.38050 0.24298 1.00000
  Pr9 Pr 0.37586 0.13752 0.75702 1.00000
  Pr10 Pr 0.62414 0.86248 0.24298 1.00000
  Y1 Y 0.23275 0.98275 0.96551 1.00000
  Y2 Y 0.76725 0.01725 0.03449 1.00000
  Y3 Y 0.72775 0.47055 0.24871 1.00000
  Y4 Y 0.27225 0.52945 0.75129 1.00000
  Y5 Y 0.02096 0.77816 0.24871 1.00000
  Y6 Y 0.97904 0.22184 0.75129 1.00000
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