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Sr4Ca8Ni

Alexandria ALEX

Alex-ID: agm097364951 · Space group: Cm (#8)

Basic Information

Formula
Sr4Ca8Ni
Alex-ID
agm097364951
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
562.71
ų
Cell a
4.0922
Å
Cell b
13.2994
Å
Cell c
12.4175
Å
α angle
58.08
°
β angle
80.51
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ca8Ni
Sr
4.00 · 30.8%
Ca
8.00 · 61.5%
Ni
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
0.0077
eV/atom
Corrected total energy
-28.4583
eV
Raw total energy
-28.4583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0515
eV
DOS at Fermi level
11.1486
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C8_1385_spg5

Decomposition

Ca2Ni Sr Ca

Computed at

2025-06-20 20:49:03

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: agm097364951).

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 agm097364951
data_agm097364951
_cell_length_a     4.09219
_cell_length_b     13.29939
_cell_length_c     12.41752
_cell_angle_alpha  58.08138
_cell_angle_beta   80.50610
_cell_angle_gamma  89.98326
_cell_volume       562.71072
_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 0.90195 0.02464 0.96378 1.00000
  Sr2 Sr 0.90501 0.52659 0.95966 1.00000
  Sr3 Sr 0.12152 0.49792 0.52538 1.00000
  Sr4 Sr 0.12242 0.99697 0.52506 1.00000
  Ca1 Ca 0.79144 0.17016 0.18824 1.00000
  Ca2 Ca 0.79025 0.67003 0.18681 1.00000
  Ca3 Ca 0.57215 0.69646 0.62687 1.00000
  Ca4 Ca 0.57267 0.19875 0.62314 1.00000
  Ca5 Ca 0.23878 0.86212 0.29503 1.00000
  Ca6 Ca 0.23578 0.35956 0.29814 1.00000
  Ca7 Ca 0.45497 0.33008 0.85932 1.00000
  Ca8 Ca 0.45235 0.82908 0.86389 1.00000
  Ni1 Ni 0.34070 0.83764 0.08468 1.00000
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