Ca5Si4Ni3O16

Alexandria ALEX

Alex-ID: agm017014430 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ca5Si4Ni3O16

Alex-ID

agm017014430

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

358.49

Å³

Cell a

4.9065

Cell b

6.4977

Cell c

11.2501

α angle

88.81

β angle

88.96

γ angle

89.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca5Si4Ni3O16

5.00 · 17.9%

4.00 · 14.3%

3.00 · 10.7%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0055

eV/atom

Formation energy

-2.9165

eV/atom

Corrected total energy

-210.0464

Raw total energy

-192.3178

Electronic Structure

Indirect band gap

3.7134

Direct band gap

3.7477

DOS at Fermi level

0.0000

Total magnetisation

5.9985

μB

Additional Information

Prototype ID

A3B4C5D16_7_spg2

Decomposition

CaSiNiO4 Ca2SiO4

Computed at

2024-12-19 20:37:05

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: agm017014430).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017014430
data_agm017014430
_cell_length_a     4.90650
_cell_length_b     6.49772
_cell_length_c     11.25013
_cell_angle_alpha  88.80719
_cell_angle_beta   88.96210
_cell_angle_gamma  89.15358
_cell_volume       358.49260
_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 0.00000 0.50000 1.00000
  Ca2 Ca 0.47794 0.25738 0.78118 1.00000
  Ca3 Ca 0.02046 0.24723 0.27255 1.00000
  Ca4 Ca 0.52206 0.74262 0.21882 1.00000
  Ca5 Ca 0.97954 0.75277 0.72745 1.00000
  Si1 Si 0.91748 0.27014 0.58913 1.00000
  Si2 Si 0.59074 0.24868 0.07902 1.00000
  Si3 Si 0.08252 0.72986 0.41087 1.00000
  Si4 Si 0.40926 0.75132 0.92098 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25048 0.27084 0.58896 1.00000
  O2 O 0.25639 0.25008 0.07522 1.00000
  O3 O 0.74952 0.72916 0.41104 1.00000
  O4 O 0.74361 0.74992 0.92478 1.00000
  O5 O 0.79528 0.06214 0.65819 1.00000
  O6 O 0.72380 0.44923 0.14461 1.00000
  O7 O 0.23755 0.53094 0.34734 1.00000
  O8 O 0.27616 0.95687 0.85311 1.00000
  O9 O 0.20472 0.93786 0.34181 1.00000
  O10 O 0.27620 0.55077 0.85539 1.00000
  O11 O 0.76245 0.46906 0.65266 1.00000
  O12 O 0.72384 0.04313 0.14689 1.00000
  O13 O 0.75549 0.25129 0.94722 1.00000
  O14 O 0.78354 0.26999 0.45368 1.00000
  O15 O 0.24451 0.74871 0.05278 1.00000
  O16 O 0.21646 0.73001 0.54632 1.00000

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