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CaNi15O16

Alexandria ALEX

Alex-ID: agm021669922 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaNi15O16
Alex-ID
agm021669922
Elements
3
Sites
32
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
310.56
ų
Cell a
8.5127
Å
Cell b
8.5127
Å
Cell c
4.2857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNi15O16
Ca
1.00 · 3.1%
Ni
15.00 · 46.9%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-1.0094
eV/atom
Corrected total energy
-200.3909
eV
Raw total energy
-156.6943
eV

Electronic Structure

Indirect band gap
2.3238
eV
Direct band gap
2.4527
eV
DOS at Fermi level
0.0000
Total magnetisation
29.9998
μB

Additional Information

Prototype ID

AB15C16_1_spg123

Decomposition

NiO CaO

Computed at

2024-09-22 08:20:48.440488

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: agm021669922).

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 agm021669922
data_agm021669922
_cell_length_a     8.51266
_cell_length_b     8.51266
_cell_length_c     4.28570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.56468
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.25429 0.50000 1.00000
  Ni4 Ni 0.00000 0.74571 0.50000 1.00000
  Ni5 Ni 0.50000 0.25041 0.50000 1.00000
  Ni6 Ni 0.50000 0.74959 0.50000 1.00000
  Ni7 Ni 0.25429 0.00000 0.50000 1.00000
  Ni8 Ni 0.25041 0.50000 0.50000 1.00000
  Ni9 Ni 0.74571 0.00000 0.50000 1.00000
  Ni10 Ni 0.74959 0.50000 0.50000 1.00000
  Ni11 Ni 0.25252 0.25252 0.00000 1.00000
  Ni12 Ni 0.25252 0.74748 0.00000 1.00000
  Ni13 Ni 0.74748 0.25252 0.00000 1.00000
  Ni14 Ni 0.74748 0.74748 0.00000 1.00000
  Ni15 Ni 0.00000 0.50000 0.00000 1.00000
  O1 O 0.26472 0.00000 0.00000 1.00000
  O2 O 0.25284 0.50000 0.00000 1.00000
  O3 O 0.73528 0.00000 0.00000 1.00000
  O4 O 0.74716 0.50000 0.00000 1.00000
  O5 O 0.24971 0.24971 0.50000 1.00000
  O6 O 0.24971 0.75029 0.50000 1.00000
  O7 O 0.75029 0.24971 0.50000 1.00000
  O8 O 0.75029 0.75029 0.50000 1.00000
  O9 O 0.00000 0.00000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.50000 1.00000
  O11 O 0.50000 0.00000 0.50000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.00000 0.26472 0.00000 1.00000
  O14 O 0.00000 0.73528 0.00000 1.00000
  O15 O 0.50000 0.25284 0.00000 1.00000
  O16 O 0.50000 0.74716 0.00000 1.00000
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