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KRbAs

Alexandria ALEX

Alex-ID: agm001848639 · Space group: I4mm (#107)

Basic Information

Formula
KRbAs
Alex-ID
agm001848639
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
111.43
ų
Cell a
4.4375
Å
Cell b
4.4375
Å
Cell c
6.4707
Å
α angle
110.05
°
β angle
110.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbAs
As
1.00 · 33.3%
K
1.00 · 33.3%
Rb
1.00 · 33.3%

Energy & Stability

Energy above hull
0.2161
eV/atom
Formation energy
-0.1416
eV/atom
Corrected total energy
-7.1441
eV
Raw total energy
-7.1441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5897
Total magnetisation
0.4284
μB

Additional Information

Prototype ID

ABC_9_spg44

Decomposition

Rb5As4 KRb2As K3As

Computed at

2021-09-25 20:10:22

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: agm001848639).

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 agm001848639
data_agm001848639
_cell_length_a     4.43746
_cell_length_b     4.43746
_cell_length_c     6.47068
_cell_angle_alpha  110.05305
_cell_angle_beta   110.05305
_cell_angle_gamma  90.00000
_cell_volume       111.43174
_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
  As1 As 0.95857 0.95857 0.91714 1.00000
  K1 K 0.59356 0.59356 0.18711 1.00000
  Rb1 Rb 0.29787 0.29787 0.59574 1.00000
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