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HEAS Data Platform · Materials Science Database

Cs2Sr6Ni

Alexandria ALEX

Alex-ID: agm097120949 · Space group: P4/mmm (#123)

Basic Information

Formula
Cs2Sr6Ni
Alex-ID
agm097120949
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
495.04
ų
Cell a
6.2132
Å
Cell b
6.2132
Å
Cell c
12.8233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sr6Ni
Cs
2.00 · 22.2%
Sr
6.00 · 66.7%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1525
eV/atom
Formation energy
0.1280
eV/atom
Corrected total energy
-16.4815
eV
Raw total energy
-16.4815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
10.7025
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Sr6Ni Cs

Computed at

2025-04-07 02:52:53

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: agm097120949).

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 agm097120949
data_agm097120949
_cell_length_a     6.21325
_cell_length_b     6.21325
_cell_length_c     12.82332
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       495.03749
_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
  Cs1 Cs 0.00000 0.00000 0.75029 1.00000
  Cs2 Cs 0.00000 0.00000 0.24971 1.00000
  Sr1 Sr 0.50000 0.50000 0.76812 1.00000
  Sr2 Sr 0.50000 0.50000 0.23188 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 0.00000 0.50000 0.50000 1.00000
  Sr5 Sr 0.50000 0.00000 0.00000 1.00000
  Sr6 Sr 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
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