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CaSm(NiO3)4

Alexandria ALEX

Alex-ID: agm005234552 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaSm(NiO3)4
Alex-ID
agm005234552
Elements
4
Sites
18
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
216.19
ų
Cell a
5.3318
Å
Cell b
5.3318
Å
Cell c
7.6051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm(NiO3)4
Ca
1.00 · 5.6%
Sm
1.00 · 5.6%
Ni
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.5031
eV/atom
Formation energy
-0.9747
eV/atom
Corrected total energy
-106.9041
eV
Raw total energy
-89.8206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.3437
Total magnetisation
10.5671
μB

Additional Information

Prototype ID

ABC4D12_91_spg123

Decomposition

SmO2 CaO8 CaO NiO

Computed at

2023-05-07 15:57:35.578724

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: agm005234552).

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 agm005234552
data_agm005234552
_cell_length_a     5.33176
_cell_length_b     5.33176
_cell_length_c     7.60507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.19396
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.75174 1.00000
  Ni2 Ni 0.00000 0.50000 0.24826 1.00000
  Ni3 Ni 0.50000 0.00000 0.75174 1.00000
  Ni4 Ni 0.50000 0.00000 0.24826 1.00000
  O1 O 0.24275 0.24275 0.73968 1.00000
  O2 O 0.24275 0.24275 0.26032 1.00000
  O3 O 0.75725 0.75725 0.73968 1.00000
  O4 O 0.75725 0.75725 0.26032 1.00000
  O5 O 0.75725 0.24275 0.73968 1.00000
  O6 O 0.75725 0.24275 0.26032 1.00000
  O7 O 0.24275 0.75725 0.26032 1.00000
  O8 O 0.24275 0.75725 0.73968 1.00000
  O9 O 0.00000 0.50000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.00000 1.00000
  O11 O 0.50000 0.00000 0.50000 1.00000
  O12 O 0.50000 0.00000 0.00000 1.00000
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