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Sr2CeNiO5

Alexandria ALEX

Alex-ID: agm005145285 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sr2CeNiO5
Alex-ID
agm005145285
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
242.85
ų
Cell a
5.9618
Å
Cell b
6.3824
Å
Cell c
6.3824
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CeNiO5
Sr
4.00 · 22.2%
Ce
2.00 · 11.1%
Ni
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4241
eV/atom
Formation energy
-2.4888
eV/atom
Corrected total energy
-124.5736
eV
Raw total energy
-113.2227
eV

Electronic Structure

Indirect band gap
0.2716
eV
Direct band gap
0.2789
eV
DOS at Fermi level
1.1310
Total magnetisation
-0.2629
μB

Additional Information

Prototype ID

ABC2D5_267_spg127

Decomposition

Sr2CeO4 NiO

Computed at

2023-01-17 14:49:10.326417

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: agm005145285).

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 agm005145285
data_agm005145285
_cell_length_a     5.96177
_cell_length_b     6.38239
_cell_length_c     6.38239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.85237
_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 0.50000 0.66401 0.16401 1.00000
  Sr2 Sr 0.50000 0.16401 0.33599 1.00000
  Sr3 Sr 0.50000 0.83599 0.66401 1.00000
  Sr4 Sr 0.50000 0.33599 0.83599 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.20315 0.15502 0.65502 1.00000
  O4 O 0.20315 0.84498 0.34498 1.00000
  O5 O 0.20315 0.34498 0.15502 1.00000
  O6 O 0.20315 0.65502 0.84498 1.00000
  O7 O 0.79685 0.15502 0.65502 1.00000
  O8 O 0.79685 0.65502 0.84498 1.00000
  O9 O 0.79685 0.84498 0.34498 1.00000
  O10 O 0.79685 0.34498 0.15502 1.00000
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