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Pr3NdY4O12

Alexandria ALEX

Alex-ID: agm044455474 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Pr3NdY4O12
Alex-ID
agm044455474
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
306.94
ų
Cell a
5.8522
Å
Cell b
8.6041
Å
Cell c
6.0957
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3NdY4O12
Pr
3.00 · 15.0%
Nd
1.00 · 5.0%
Y
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-3.8132
eV/atom
Corrected total energy
-180.7391
eV
Raw total energy
-172.3116
eV

Electronic Structure

Indirect band gap
4.6078
eV
Direct band gap
4.6078
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

Pr3YO6 Nd2O3 Y2O3

Computed at

2024-12-07 10:47:57.879405

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: agm044455474).

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 agm044455474
data_agm044455474
_cell_length_a     5.85215
_cell_length_b     8.60414
_cell_length_c     6.09573
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99949
_cell_angle_gamma  90.00000
_cell_volume       306.93655
_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
  Pr1 Pr 0.01959 0.00000 0.05200 1.00000
  Pr2 Pr 0.52038 0.50000 0.44812 1.00000
  Pr3 Pr 0.97873 0.50000 0.94712 1.00000
  Nd1 Nd 0.47864 0.00000 0.55253 1.00000
  Y1 Y 0.49994 0.75045 0.00021 1.00000
  Y2 Y 0.99971 0.24937 0.50014 1.00000
  Y3 Y 0.49994 0.24955 0.00021 1.00000
  Y4 Y 0.99971 0.75063 0.50014 1.00000
  O1 O 0.63766 0.00000 0.93073 1.00000
  O2 O 0.85849 0.00000 0.43367 1.00000
  O3 O 0.36266 0.50000 0.06599 1.00000
  O4 O 0.13745 0.50000 0.56572 1.00000
  O5 O 0.80766 0.67640 0.19498 1.00000
  O6 O 0.69392 0.32478 0.69628 1.00000
  O7 O 0.19382 0.17492 0.80415 1.00000
  O8 O 0.30834 0.82522 0.30648 1.00000
  O9 O 0.19382 0.82508 0.80415 1.00000
  O10 O 0.30834 0.17478 0.30648 1.00000
  O11 O 0.80766 0.32360 0.19498 1.00000
  O12 O 0.69392 0.67522 0.69628 1.00000
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