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KRb2As

Alexandria ALEX

Alex-ID: agm005677362 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KRb2As
Alex-ID
agm005677362
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
380.85
ų
Cell a
6.2548
Å
Cell b
8.1600
Å
Cell c
8.0788
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2As
K
2.00 · 25.0%
Rb
4.00 · 50.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.2229
eV/atom
Corrected total energy
-17.1571
eV
Raw total energy
-17.1571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2020
eV
DOS at Fermi level
8.1690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

KRb2As

Computed at

2023-07-12 04:08:02.195032

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: agm005677362).

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 agm005677362
data_agm005677362
_cell_length_a     6.25479
_cell_length_b     8.16000
_cell_length_c     8.07879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.53573
_cell_volume       380.84828
_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 0.05611 0.11222 0.75000 1.00000
  K2 K 0.94389 0.88778 0.25000 1.00000
  Rb1 Rb 0.33509 0.67018 0.97575 1.00000
  Rb2 Rb 0.66491 0.32982 0.02425 1.00000
  Rb3 Rb 0.66491 0.32982 0.47575 1.00000
  Rb4 Rb 0.33509 0.67018 0.52425 1.00000
  As1 As 0.84498 0.68996 0.75000 1.00000
  As2 As 0.15502 0.31004 0.25000 1.00000
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