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LaPr3Y4O12

Alexandria ALEX

Alex-ID: agm042178244 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
LaPr3Y4O12
Alex-ID
agm042178244
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
308.71
ų
Cell a
5.8738
Å
Cell b
8.6058
Å
Cell c
6.1073
Å
α angle
90.00
°
β angle
90.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr3Y4O12
La
1.00 · 5.0%
Pr
3.00 · 15.0%
Y
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-3.8297
eV/atom
Corrected total energy
-181.2241
eV
Raw total energy
-172.7966
eV

Electronic Structure

Indirect band gap
4.5961
eV
Direct band gap
4.6510
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D12_98_spg2

Decomposition

La5Pr11O24 Pr3YO6 Y2O3

Computed at

2024-12-07 10:48:13.868579

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: agm042178244).

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 agm042178244
data_agm042178244
_cell_length_a     5.87377
_cell_length_b     8.60578
_cell_length_c     6.10728
_cell_angle_alpha  90.00000
_cell_angle_beta   90.06983
_cell_angle_gamma  90.00000
_cell_volume       308.71305
_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 0.48616 0.00000 0.54730 1.00000
  Pr1 Pr 0.01961 0.00000 0.05149 1.00000
  Pr2 Pr 0.52237 0.50000 0.44618 1.00000
  Pr3 Pr 0.97980 0.50000 0.94810 1.00000
  Y1 Y 0.49897 0.74895 0.99845 1.00000
  Y2 Y 0.00200 0.25158 0.49993 1.00000
  Y3 Y 0.49897 0.25105 0.99845 1.00000
  Y4 Y 0.00200 0.74842 0.49993 1.00000
  O1 O 0.63536 0.00000 0.93588 1.00000
  O2 O 0.86751 0.00000 0.43386 1.00000
  O3 O 0.36169 0.50000 0.06570 1.00000
  O4 O 0.13887 0.50000 0.56544 1.00000
  O5 O 0.80443 0.67501 0.19677 1.00000
  O6 O 0.69342 0.32375 0.69461 1.00000
  O7 O 0.18765 0.17942 0.80912 1.00000
  O8 O 0.30769 0.82337 0.30465 1.00000
  O9 O 0.18765 0.82058 0.80912 1.00000
  O10 O 0.30769 0.17663 0.30465 1.00000
  O11 O 0.80443 0.32499 0.19677 1.00000
  O12 O 0.69342 0.67625 0.69461 1.00000
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