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K2Rb2La4Ta2O13

Alexandria ALEX

Alex-ID: agm010134433 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K2Rb2La4Ta2O13
Alex-ID
agm010134433
Elements
5
Sites
46
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
820.37
ų
Cell a
13.2675
Å
Cell b
13.2675
Å
Cell c
11.7683
Å
α angle
65.67
°
β angle
65.67
°
γ angle
25.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb2La4Ta2O13
K
4.00 · 8.7%
Rb
4.00 · 8.7%
La
8.00 · 17.4%
Ta
4.00 · 8.7%
O
26.00 · 56.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2846
eV/atom
Corrected total energy
-375.1133
eV
Raw total energy
-356.8537
eV

Electronic Structure

Indirect band gap
3.7777
eV
Direct band gap
3.7787
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D4E13_0_spg15

Decomposition

K2Rb2La4Ta2O13

Computed at

2024-10-30 03:04:41.181050

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: agm010134433).

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 agm010134433
data_agm010134433
_cell_length_a     13.26751
_cell_length_b     13.26751
_cell_length_c     11.76826
_cell_angle_alpha  65.66715
_cell_angle_beta   65.66715
_cell_angle_gamma  25.91277
_cell_volume       820.36963
_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 0.20956 0.11946 0.97794 1.00000
  K2 K 0.88054 0.79044 0.52206 1.00000
  K3 K 0.79044 0.88054 0.02206 1.00000
  K4 K 0.11946 0.20956 0.47794 1.00000
  Rb1 Rb 0.30436 0.20139 0.63102 1.00000
  Rb2 Rb 0.79861 0.69564 0.86898 1.00000
  Rb3 Rb 0.69564 0.79861 0.36898 1.00000
  Rb4 Rb 0.20139 0.30436 0.13102 1.00000
  La1 La 0.48490 0.39428 0.44532 1.00000
  La2 La 0.60572 0.51510 0.05468 1.00000
  La3 La 0.51510 0.60572 0.55468 1.00000
  La4 La 0.39428 0.48490 0.94532 1.00000
  La5 La 0.09368 0.02646 0.83070 1.00000
  La6 La 0.97354 0.90632 0.66930 1.00000
  La7 La 0.90632 0.97354 0.16930 1.00000
  La8 La 0.02646 0.09368 0.33070 1.00000
  Ta1 Ta 0.39032 0.32328 0.77207 1.00000
  Ta2 Ta 0.67672 0.60968 0.72793 1.00000
  Ta3 Ta 0.60968 0.67672 0.22793 1.00000
  Ta4 Ta 0.32328 0.39032 0.27207 1.00000
  O1 O 0.63828 0.10895 0.63665 1.00000
  O2 O 0.89105 0.36172 0.86335 1.00000
  O3 O 0.36172 0.89105 0.36335 1.00000
  O4 O 0.10895 0.63828 0.13665 1.00000
  O5 O 0.58513 0.15693 0.36602 1.00000
  O6 O 0.84307 0.41487 0.13398 1.00000
  O7 O 0.41487 0.84307 0.63398 1.00000
  O8 O 0.15693 0.58513 0.86602 1.00000
  O9 O 0.44210 0.80650 0.86508 1.00000
  O10 O 0.19350 0.55790 0.63492 1.00000
  O11 O 0.55790 0.19350 0.13492 1.00000
  O12 O 0.80650 0.44210 0.36508 1.00000
  O13 O 0.34851 0.20692 0.86200 1.00000
  O14 O 0.79308 0.65149 0.63800 1.00000
  O15 O 0.65149 0.79308 0.13800 1.00000
  O16 O 0.20692 0.34851 0.36200 1.00000
  O17 O 0.23523 0.76477 0.75000 1.00000
  O18 O 0.76477 0.23523 0.25000 1.00000
  O19 O 0.18389 0.62442 0.32817 1.00000
  O20 O 0.37558 0.81611 0.17183 1.00000
  O21 O 0.81611 0.37558 0.67183 1.00000
  O22 O 0.62442 0.18389 0.82817 1.00000
  O23 O 0.75390 0.24870 0.51863 1.00000
  O24 O 0.75130 0.24610 0.98137 1.00000
  O25 O 0.24610 0.75130 0.48137 1.00000
  O26 O 0.24870 0.75390 0.01863 1.00000
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