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LaPrYSbO7

Alexandria ALEX

Alex-ID: agm011247752 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LaPrYSbO7
Alex-ID
agm011247752
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
326.08
ų
Cell a
7.7307
Å
Cell b
7.7307
Å
Cell c
7.7307
Å
α angle
120.68
°
β angle
119.56
°
γ angle
89.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPrYSbO7
La
2.00 · 9.1%
Pr
2.00 · 9.1%
Y
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-3.3580
eV/atom
Corrected total energy
-183.8839
eV
Raw total energy
-174.0519
eV

Electronic Structure

Indirect band gap
2.6339
eV
Direct band gap
2.7011
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

LaPrYSbO7

Computed at

2024-05-15 06:21:51.752393

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: agm011247752).

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 agm011247752
data_agm011247752
_cell_length_a     7.73069
_cell_length_b     7.73069
_cell_length_c     7.73069
_cell_angle_alpha  120.67602
_cell_angle_beta   119.55727
_cell_angle_gamma  89.80082
_cell_volume       326.07574
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.62063 0.87063 0.75000 1.00000
  O2 O 0.37937 0.12937 0.25000 1.00000
  O3 O 0.69141 0.44141 0.25000 1.00000
  O4 O 0.10791 0.85791 0.25000 1.00000
  O5 O 0.09847 0.81608 0.66900 1.00000
  O6 O 0.64708 0.42947 0.83100 1.00000
  O7 O 0.09847 0.42947 0.28238 1.00000
  O8 O 0.64708 0.81608 0.21762 1.00000
  O9 O 0.30859 0.55859 0.75000 1.00000
  O10 O 0.89209 0.14209 0.75000 1.00000
  O11 O 0.90153 0.18392 0.33100 1.00000
  O12 O 0.35292 0.57053 0.16900 1.00000
  O13 O 0.90153 0.57053 0.71762 1.00000
  O14 O 0.35292 0.18392 0.78238 1.00000
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