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K2Rb5TaAs4

Alexandria ALEX

Alex-ID: agm020047804 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
K2Rb5TaAs4
Alex-ID
agm020047804
Elements
4
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,802.75
ų
Cell a
8.6821
Å
Cell b
10.5987
Å
Cell c
19.5911
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb5TaAs4
K
8.00 · 16.7%
Rb
20.00 · 41.7%
Ta
4.00 · 8.3%
As
16.00 · 33.3%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.4284
eV/atom
Corrected total energy
-170.5344
eV
Raw total energy
-170.5344
eV

Electronic Structure

Indirect band gap
0.5480
eV
Direct band gap
0.5480
eV
DOS at Fermi level
-1.8918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D5_8_spg62

Decomposition

Rb7TaAs4 K7TaAs4

Computed at

2024-10-16 10:04:51.679939

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: agm020047804).

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 agm020047804
data_agm020047804
_cell_length_a     8.68208
_cell_length_b     10.59867
_cell_length_c     19.59114
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1802.74774
_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 0.69403 0.75000 0.83260 1.00000
  K2 K 0.30597 0.25000 0.16740 1.00000
  K3 K 0.19403 0.25000 0.66740 1.00000
  K4 K 0.80597 0.75000 0.33260 1.00000
  K5 K 0.04654 0.75000 0.57231 1.00000
  K6 K 0.95346 0.25000 0.42769 1.00000
  K7 K 0.54654 0.25000 0.92769 1.00000
  K8 K 0.45346 0.75000 0.07231 1.00000
  Rb1 Rb 0.92604 0.75000 0.99146 1.00000
  Rb2 Rb 0.07396 0.25000 0.00854 1.00000
  Rb3 Rb 0.42604 0.25000 0.50854 1.00000
  Rb4 Rb 0.57396 0.75000 0.49146 1.00000
  Rb5 Rb 0.22536 0.53832 0.91564 1.00000
  Rb6 Rb 0.77464 0.46168 0.08436 1.00000
  Rb7 Rb 0.72536 0.46168 0.58436 1.00000
  Rb8 Rb 0.77464 0.03832 0.08436 1.00000
  Rb9 Rb 0.27464 0.53832 0.41564 1.00000
  Rb10 Rb 0.22536 0.96168 0.91564 1.00000
  Rb11 Rb 0.27464 0.96168 0.41564 1.00000
  Rb12 Rb 0.72536 0.03832 0.58436 1.00000
  Rb13 Rb 0.02914 0.54669 0.73928 1.00000
  Rb14 Rb 0.97086 0.45331 0.26072 1.00000
  Rb15 Rb 0.52914 0.45331 0.76072 1.00000
  Rb16 Rb 0.97086 0.04669 0.26072 1.00000
  Rb17 Rb 0.47086 0.54669 0.23928 1.00000
  Rb18 Rb 0.02914 0.95331 0.73928 1.00000
  Rb19 Rb 0.47086 0.95331 0.23928 1.00000
  Rb20 Rb 0.52914 0.04669 0.76072 1.00000
  Ta1 Ta 0.41968 0.75000 0.66321 1.00000
  Ta2 Ta 0.58032 0.25000 0.33679 1.00000
  Ta3 Ta 0.91968 0.25000 0.83679 1.00000
  Ta4 Ta 0.08032 0.75000 0.16321 1.00000
  As1 As 0.71177 0.75000 0.66265 1.00000
  As2 As 0.28823 0.25000 0.33735 1.00000
  As3 As 0.21177 0.25000 0.83735 1.00000
  As4 As 0.78823 0.75000 0.16265 1.00000
  As5 As 0.33084 0.75000 0.78503 1.00000
  As6 As 0.66916 0.25000 0.21497 1.00000
  As7 As 0.83084 0.25000 0.71497 1.00000
  As8 As 0.16916 0.75000 0.28503 1.00000
  As9 As 0.32855 0.55021 0.60203 1.00000
  As10 As 0.67145 0.44979 0.39797 1.00000
  As11 As 0.82855 0.44979 0.89797 1.00000
  As12 As 0.67145 0.05021 0.39797 1.00000
  As13 As 0.17145 0.55021 0.10203 1.00000
  As14 As 0.32855 0.94979 0.60203 1.00000
  As15 As 0.17145 0.94979 0.10203 1.00000
  As16 As 0.82855 0.05021 0.89797 1.00000
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