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SrPrNbCdO6

Alexandria ALEX

Alex-ID: agm011663405 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
SrPrNbCdO6
Alex-ID
agm011663405
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
286.03
ų
Cell a
6.0162
Å
Cell b
5.7544
Å
Cell c
10.0387
Å
α angle
55.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPrNbCdO6
Sr
2.00 · 10.0%
Pr
2.00 · 10.0%
Nb
2.00 · 10.0%
Cd
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-3.0290
eV/atom
Corrected total energy
-155.0116
eV
Raw total energy
-146.5841
eV

Electronic Structure

Indirect band gap
3.2025
eV
Direct band gap
3.3741
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Sr5Nb4O15 Sr4Nb2O9 Pr3NbO7 CdO

Computed at

2024-04-23 14:40:09.666124

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: agm011663405).

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 agm011663405
data_agm011663405
_cell_length_a     6.01619
_cell_length_b     5.75438
_cell_length_c     10.03867
_cell_angle_alpha  55.38958
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.03117
_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
  Sr1 Sr 0.20068 0.76006 0.25124 1.00000
  Sr2 Sr 0.79932 0.76006 0.75124 1.00000
  Pr1 Pr 0.31258 0.22404 0.75629 1.00000
  Pr2 Pr 0.68742 0.22404 0.25629 1.00000
  Nb1 Nb 0.75333 0.49757 0.50113 1.00000
  Nb2 Nb 0.24667 0.49757 0.00113 1.00000
  Cd1 Cd 0.24272 0.99454 0.50276 1.00000
  Cd2 Cd 0.75728 0.99454 0.00276 1.00000
  O1 O 0.79245 0.60639 0.26946 1.00000
  O2 O 0.20755 0.60639 0.76946 1.00000
  O3 O 0.70114 0.36331 0.73136 1.00000
  O4 O 0.29886 0.36331 0.23136 1.00000
  O5 O 0.56005 0.17668 0.54564 1.00000
  O6 O 0.43995 0.17668 0.04564 1.00000
  O7 O 0.92782 0.84562 0.44472 1.00000
  O8 O 0.07218 0.84562 0.94472 1.00000
  O9 O 0.04165 0.27433 0.56316 1.00000
  O10 O 0.95835 0.27433 0.06316 1.00000
  O11 O 0.48527 0.75746 0.43424 1.00000
  O12 O 0.51473 0.75746 0.93424 1.00000
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