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Sr2CaCeY2Nb2(CuO7)2

Alexandria ALEX

Alex-ID: agm010396397 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Sr2CaCeY2Nb2(CuO7)2
Alex-ID
agm010396397
Elements
7
Sites
24
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
332.06
ų
Cell a
3.9503
Å
Cell b
3.9503
Å
Cell c
21.2789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CaCeY2Nb2(CuO7)2
Sr
2.00 · 8.3%
Ca
1.00 · 4.2%
Ce
1.00 · 4.2%
Y
2.00 · 8.3%
Nb
2.00 · 8.3%
Cu
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
-3.0326
eV/atom
Corrected total energy
-194.8971
eV
Raw total energy
-185.0650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0400
eV
DOS at Fermi level
6.1893
Total magnetisation
0.4749
μB

Additional Information

Prototype ID

ABC2D2E2F2G14_0_spg99

Decomposition

CaCu3O4 Sr3CaNb2O9 CeO2 Sr2Nb2O7 Ca4Nb2O9 Y2O3 Cu

Computed at

2024-07-11 23:21:44.573553

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: agm010396397).

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 agm010396397
data_agm010396397
_cell_length_a     3.95032
_cell_length_b     3.95032
_cell_length_c     21.27893
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.05813
_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 0.00000 0.00000 0.78366 1.00000
  Sr2 Sr 0.50000 0.50000 0.21408 1.00000
  Ca1 Ca 0.00000 0.00000 0.56220 1.00000
  Ce1 Ce 0.50000 0.50000 0.05462 1.00000
  Y1 Y 0.50000 0.50000 0.44190 1.00000
  Y2 Y 0.00000 0.00000 0.94004 1.00000
  Nb1 Nb 0.50000 0.50000 0.64832 1.00000
  Nb2 Nb 0.00000 0.00000 0.35329 1.00000
  Cu1 Cu 0.50000 0.50000 0.86362 1.00000
  Cu2 Cu 0.00000 0.00000 0.13473 1.00000
  O1 O 0.50000 0.50000 0.73638 1.00000
  O2 O 0.00000 0.00000 0.26479 1.00000
  O3 O 0.00000 0.50000 0.63359 1.00000
  O4 O 0.50000 0.00000 0.63359 1.00000
  O5 O 0.50000 0.00000 0.37103 1.00000
  O6 O 0.00000 0.50000 0.37103 1.00000
  O7 O 0.50000 0.50000 0.54042 1.00000
  O8 O 0.00000 0.00000 0.45729 1.00000
  O9 O 0.00000 0.50000 0.99868 1.00000
  O10 O 0.50000 0.00000 0.99868 1.00000
  O11 O 0.00000 0.50000 0.86263 1.00000
  O12 O 0.50000 0.00000 0.86263 1.00000
  O13 O 0.50000 0.00000 0.13640 1.00000
  O14 O 0.00000 0.50000 0.13640 1.00000
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