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Sr2La2Cu2NiO10

Alexandria ALEX

Alex-ID: agm010404792 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sr2La2Cu2NiO10
Alex-ID
agm010404792
Elements
5
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.38
ų
Cell a
14.8526
Å
Cell b
14.8526
Å
Cell c
14.8526
Å
α angle
164.86
°
β angle
164.86
°
γ angle
21.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2La2Cu2NiO10
Sr
2.00 · 11.8%
La
2.00 · 11.8%
Cu
2.00 · 11.8%
Ni
1.00 · 5.9%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-2.2388
eV/atom
Corrected total energy
-114.9793
eV
Raw total energy
-105.7924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
13.8722
Total magnetisation
-1.3282
μB

Additional Information

Prototype ID

AB2C2D2E10_52_spg139

Decomposition

Sr4Cu2O7 LaO2 Sr(CuO2)2 NiO

Computed at

2024-06-05 07:19:09.635430

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: agm010404792).

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 agm010404792
data_agm010404792
_cell_length_a     14.85257
_cell_length_b     14.85257
_cell_length_c     14.85257
_cell_angle_alpha  164.86306
_cell_angle_beta   164.86306
_cell_angle_gamma  21.47006
_cell_volume       223.37803
_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 0.43478 0.43478 0.00000 1.00000
  Sr2 Sr 0.56522 0.56522 0.00000 1.00000
  La1 La 0.70341 0.70341 0.00000 1.00000
  La2 La 0.29659 0.29659 0.00000 1.00000
  Cu1 Cu 0.86750 0.86750 0.00000 1.00000
  Cu2 Cu 0.13250 0.13250 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.93360 0.93360 0.00000 1.00000
  O2 O 0.06640 0.06640 0.00000 1.00000
  O3 O 0.35703 0.85703 0.50000 1.00000
  O4 O 0.85703 0.35703 0.50000 1.00000
  O5 O 0.64297 0.14297 0.50000 1.00000
  O6 O 0.14297 0.64297 0.50000 1.00000
  O7 O 0.25000 0.75000 0.50000 1.00000
  O8 O 0.75000 0.25000 0.50000 1.00000
  O9 O 0.50000 0.00000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.50000 1.00000
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