Navigation

HEAS Data Platform · Materials Science Database

Sr2Ca2Cr2Ni2O11

Alexandria ALEX

Alex-ID: agm010146679 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sr2Ca2Cr2Ni2O11
Alex-ID
agm010146679
Elements
5
Sites
19
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
223.72
ų
Cell a
3.8686
Å
Cell b
3.8686
Å
Cell c
14.9485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca2Cr2Ni2O11
Sr
2.00 · 10.5%
Ca
2.00 · 10.5%
Cr
2.00 · 10.5%
Ni
2.00 · 10.5%
O
11.00 · 57.9%

Energy & Stability

Energy above hull
0.1503
eV/atom
Formation energy
-2.2081
eV/atom
Corrected total energy
-134.6926
eV
Raw total energy
-118.6134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
4.8910
Total magnetisation
6.0227
μB

Additional Information

Prototype ID

A2B2C2D2E11_0_spg123

Decomposition

Sr18Ca3Cr14O56 CaCr2O4 SrCrO4 CaO NiO

Computed at

2024-05-30 15:23:21.190487

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: agm010146679).

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 agm010146679
data_agm010146679
_cell_length_a     3.86863
_cell_length_b     3.86863
_cell_length_c     14.94853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.72415
_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 0.26019 1.00000
  Sr2 Sr 0.00000 0.00000 0.73981 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.12423 1.00000
  Cr2 Cr 0.50000 0.50000 0.87577 1.00000
  Ni1 Ni 0.50000 0.50000 0.37904 1.00000
  Ni2 Ni 0.50000 0.50000 0.62096 1.00000
  O1 O 0.50000 0.50000 0.24689 1.00000
  O2 O 0.50000 0.50000 0.75311 1.00000
  O3 O 0.50000 0.00000 0.39604 1.00000
  O4 O 0.50000 0.00000 0.60396 1.00000
  O5 O 0.00000 0.50000 0.39604 1.00000
  O6 O 0.00000 0.50000 0.60396 1.00000
  O7 O 0.50000 0.50000 0.00000 1.00000
  O8 O 0.50000 0.00000 0.12005 1.00000
  O9 O 0.50000 0.00000 0.87995 1.00000
  O10 O 0.00000 0.50000 0.12005 1.00000
  O11 O 0.00000 0.50000 0.87995 1.00000
Get direct link