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KRb2Sc(AsO4)2

Alexandria ALEX

Alex-ID: agm011159617 · Space group: P-3m1 (#164)

Basic Information

Formula
KRb2Sc(AsO4)2
Alex-ID
agm011159617
Elements
5
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
237.12
ų
Cell a
5.8252
Å
Cell b
5.8252
Å
Cell c
8.0689
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2Sc(AsO4)2
K
1.00 · 7.1%
Rb
2.00 · 14.3%
Sc
1.00 · 7.1%
As
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-2.3474
eV/atom
Corrected total energy
-91.1969
eV
Raw total energy
-85.5786
eV

Electronic Structure

Indirect band gap
3.5335
eV
Direct band gap
3.7339
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2E8_20_spg164

Decomposition

K3Sc(AsO4)2 Rb3Sc(AsO4)2

Computed at

2024-07-31 23:41:46.114003

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: agm011159617).

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 agm011159617
data_agm011159617
_cell_length_a     5.82524
_cell_length_b     5.82524
_cell_length_c     8.06891
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       237.12235
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.66667 0.33333 0.26974 1.00000
  Rb2 Rb 0.33333 0.66667 0.73026 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  As1 As 0.33333 0.66667 0.27435 1.00000
  As2 As 0.66667 0.33333 0.72565 1.00000
  O1 O 0.66667 0.33333 0.93437 1.00000
  O2 O 0.33333 0.66667 0.06563 1.00000
  O3 O 0.82854 0.17146 0.65314 1.00000
  O4 O 0.82854 0.65708 0.65314 1.00000
  O5 O 0.34292 0.17146 0.65314 1.00000
  O6 O 0.65708 0.82854 0.34686 1.00000
  O7 O 0.17146 0.82854 0.34686 1.00000
  O8 O 0.17146 0.34292 0.34686 1.00000
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