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Cs2NiRu

Alexandria ALEX

Alex-ID: agm005490125 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cs2NiRu
Alex-ID
agm005490125
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
364.94
ų
Cell a
9.2664
Å
Cell b
9.2664
Å
Cell c
9.2664
Å
α angle
93.41
°
β angle
93.41
°
γ angle
151.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NiRu
Cs
4.00 · 50.0%
Ni
2.00 · 25.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0071
eV/atom
Formation energy
1.0071
eV/atom
Corrected total energy
-25.4880
eV
Raw total energy
-25.4880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
11.3885
Total magnetisation
0.0151
μB

Additional Information

Prototype ID

ABC2_45_spg141

Decomposition

Cs Ni Ru

Computed at

2023-03-19 02:53:38.504000

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: agm005490125).

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 agm005490125
data_agm005490125
_cell_length_a     9.26645
_cell_length_b     9.26645
_cell_length_c     9.26645
_cell_angle_alpha  93.40805
_cell_angle_beta   93.40805
_cell_angle_gamma  151.77616
_cell_volume       364.93624
_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 0.12500 0.37500 0.25000 1.00000
  Cs2 Cs 0.12500 0.87500 0.75000 1.00000
  Cs3 Cs 0.12500 0.87500 0.25000 1.00000
  Cs4 Cs 0.62500 0.87500 0.75000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
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