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Rb2Ba(NiAs)6

Alexandria ALEX

Alex-ID: agm020409100 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Ba(NiAs)6
Alex-ID
agm020409100
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.63
ų
Cell a
9.0804
Å
Cell b
9.0804
Å
Cell c
6.5756
Å
α angle
66.58
°
β angle
66.58
°
γ angle
41.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ba(NiAs)6
Rb
2.00 · 13.3%
Ba
1.00 · 6.7%
Ni
6.00 · 40.0%
As
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.4777
eV/atom
Corrected total energy
-73.6232
eV
Raw total energy
-73.6232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
6.6977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D6_10_spg12

Decomposition

Ba(NiAs)2 Rb(NiAs)2

Computed at

2024-11-17 03:56:34.095204

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: agm020409100).

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 agm020409100
data_agm020409100
_cell_length_a     9.08039
_cell_length_b     9.08039
_cell_length_c     6.57559
_cell_angle_alpha  66.57642
_cell_angle_beta   66.57642
_cell_angle_gamma  41.08768
_cell_volume       322.62531
_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 0.67095 0.67095 0.65738 1.00000
  Rb2 Rb 0.32905 0.32905 0.34262 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.20794 0.79206 0.50000 1.00000
  Ni2 Ni 0.54019 0.12939 0.83590 1.00000
  Ni3 Ni 0.87061 0.45981 0.16410 1.00000
  Ni4 Ni 0.12939 0.54019 0.83590 1.00000
  Ni5 Ni 0.45981 0.87061 0.16410 1.00000
  Ni6 Ni 0.79206 0.20794 0.50000 1.00000
  As1 As 0.87785 0.87785 0.58974 1.00000
  As2 As 0.21075 0.21075 0.92392 1.00000
  As3 As 0.54172 0.54172 0.24990 1.00000
  As4 As 0.45828 0.45828 0.75010 1.00000
  As5 As 0.78925 0.78925 0.07608 1.00000
  As6 As 0.12215 0.12215 0.41026 1.00000
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