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Rb2Sc10Ni2Br17

Alexandria ALEX

Alex-ID: agm009079342 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Sc10Ni2Br17
Alex-ID
agm009079342
Elements
4
Sites
31
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
877.74
ų
Cell a
10.2829
Å
Cell b
10.2829
Å
Cell c
8.7693
Å
α angle
86.14
°
β angle
86.14
°
γ angle
107.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sc10Ni2Br17
Rb
2.00 · 6.5%
Sc
10.00 · 32.3%
Ni
2.00 · 6.5%
Br
17.00 · 54.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4464
eV/atom
Corrected total energy
-150.0914
eV
Raw total energy
-150.0914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C10D17_1_spg12

Decomposition

Rb2Sc10Ni2Br17

Computed at

2024-08-24 23:43:19.832542

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: agm009079342).

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 agm009079342
data_agm009079342
_cell_length_a     10.28290
_cell_length_b     10.28290
_cell_length_c     8.76927
_cell_angle_alpha  86.13829
_cell_angle_beta   86.13829
_cell_angle_gamma  107.66742
_cell_volume       877.73808
_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 0.67592 0.32408 0.50000 1.00000
  Rb2 Rb 0.32408 0.67592 0.50000 1.00000
  Sc1 Sc 0.99526 0.29295 0.07142 1.00000
  Sc2 Sc 0.00474 0.70705 0.92858 1.00000
  Sc3 Sc 0.70705 0.00474 0.92858 1.00000
  Sc4 Sc 0.29295 0.99526 0.07142 1.00000
  Sc5 Sc 0.32852 0.32852 0.93847 1.00000
  Sc6 Sc 0.67148 0.67148 0.06153 1.00000
  Sc7 Sc 0.06140 0.06140 0.81426 1.00000
  Sc8 Sc 0.93860 0.93860 0.18574 1.00000
  Sc9 Sc 0.20690 0.20690 0.31907 1.00000
  Sc10 Sc 0.79310 0.79310 0.68093 1.00000
  Ni1 Ni 0.14173 0.14173 0.06796 1.00000
  Ni2 Ni 0.85827 0.85827 0.93204 1.00000
  Br1 Br 0.05408 0.37978 0.35256 1.00000
  Br2 Br 0.94592 0.62022 0.64744 1.00000
  Br3 Br 0.62022 0.94592 0.64744 1.00000
  Br4 Br 0.37978 0.05408 0.35256 1.00000
  Br5 Br 0.81511 0.47852 0.07911 1.00000
  Br6 Br 0.18489 0.52148 0.92089 1.00000
  Br7 Br 0.52148 0.18489 0.92089 1.00000
  Br8 Br 0.47852 0.81511 0.07911 1.00000
  Br9 Br 0.43493 0.43493 0.20666 1.00000
  Br10 Br 0.56507 0.56507 0.79334 1.00000
  Br11 Br 0.10338 0.76063 0.21260 1.00000
  Br12 Br 0.89662 0.23937 0.78740 1.00000
  Br13 Br 0.23937 0.89662 0.78740 1.00000
  Br14 Br 0.76063 0.10338 0.21260 1.00000
  Br15 Br 0.71741 0.71741 0.36553 1.00000
  Br16 Br 0.28259 0.28259 0.63447 1.00000
  Br17 Br 0.00000 0.00000 0.50000 1.00000
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