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Rb(NiSn2)2

Alexandria ALEX

Alex-ID: agm096282786 · Space group: C2/m (#12)

Basic Information

Formula
Rb(NiSn2)2
Alex-ID
agm096282786
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.04
ų
Cell a
4.1061
Å
Cell b
4.9000
Å
Cell c
9.8855
Å
α angle
91.92
°
β angle
102.53
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(NiSn2)2
Rb
1.00 · 14.3%
Ni
2.00 · 28.6%
Sn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.1935
eV/atom
Corrected total energy
-29.9014
eV
Raw total energy
-29.9014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_21_spg44

Decomposition

RbSn2 Rb4Sn23 Ni6Sn5

Computed at

2025-04-11 11:05:24

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: agm096282786).

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 agm096282786
data_agm096282786
_cell_length_a     4.10614
_cell_length_b     4.89999
_cell_length_c     9.88554
_cell_angle_alpha  91.92406
_cell_angle_beta   102.52867
_cell_angle_gamma  90.09425
_cell_volume       194.04337
_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
  Rb1 Rb 0.78846 0.64152 0.92859 1.00000
  Ni1 Ni 0.02124 0.28750 0.40099 1.00000
  Ni2 Ni 0.54879 0.99858 0.45609 1.00000
  Sn1 Sn 0.59763 0.51375 0.54681 1.00000
  Sn2 Sn 0.97286 0.77242 0.31031 1.00000
  Sn3 Sn 0.14742 0.04632 0.64443 1.00000
  Sn4 Sn 0.42360 0.23991 0.21278 1.00000
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