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Cs2Na2Pr4Ta2O13

Alexandria ALEX

Alex-ID: agm010132287 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs2Na2Pr4Ta2O13
Alex-ID
agm010132287
Elements
5
Sites
46
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
778.55
ų
Cell a
13.0739
Å
Cell b
13.0739
Å
Cell c
11.6265
Å
α angle
64.45
°
β angle
64.45
°
γ angle
25.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na2Pr4Ta2O13
Cs
4.00 · 8.7%
Na
4.00 · 8.7%
Pr
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
-3.2284
eV/atom
Corrected total energy
-371.8056
eV
Raw total energy
-353.5460
eV

Electronic Structure

Indirect band gap
3.9908
eV
Direct band gap
3.9908
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B2C2D4E13_0_spg15

Decomposition

Cs2Na2Pr4Ta2O13

Computed at

2024-09-27 11:51:01.284415

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: agm010132287).

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 agm010132287
data_agm010132287
_cell_length_a     13.07385
_cell_length_b     13.07385
_cell_length_c     11.62655
_cell_angle_alpha  64.45264
_cell_angle_beta   64.45264
_cell_angle_gamma  25.90416
_cell_volume       778.54568
_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
  Cs1 Cs 0.29889 0.20137 0.63459 1.00000
  Cs2 Cs 0.79863 0.70111 0.86541 1.00000
  Cs3 Cs 0.70111 0.79863 0.36541 1.00000
  Cs4 Cs 0.20137 0.29889 0.13459 1.00000
  Na1 Na 0.18806 0.12397 0.97778 1.00000
  Na2 Na 0.87603 0.81194 0.52222 1.00000
  Na3 Na 0.81194 0.87603 0.02222 1.00000
  Na4 Na 0.12397 0.18806 0.47778 1.00000
  Pr1 Pr 0.48236 0.39320 0.44930 1.00000
  Pr2 Pr 0.60680 0.51764 0.05070 1.00000
  Pr3 Pr 0.51764 0.60680 0.55070 1.00000
  Pr4 Pr 0.39320 0.48236 0.94930 1.00000
  Pr5 Pr 0.09934 0.02429 0.82665 1.00000
  Pr6 Pr 0.97571 0.90066 0.67335 1.00000
  Pr7 Pr 0.90066 0.97571 0.17335 1.00000
  Pr8 Pr 0.02429 0.09934 0.32665 1.00000
  Ta1 Ta 0.38493 0.32206 0.77899 1.00000
  Ta2 Ta 0.67794 0.61507 0.72101 1.00000
  Ta3 Ta 0.61507 0.67794 0.22101 1.00000
  Ta4 Ta 0.32206 0.38493 0.27899 1.00000
  O1 O 0.63635 0.10659 0.63918 1.00000
  O2 O 0.89341 0.36365 0.86082 1.00000
  O3 O 0.36365 0.89341 0.36082 1.00000
  O4 O 0.10659 0.63635 0.13918 1.00000
  O5 O 0.58956 0.14900 0.37242 1.00000
  O6 O 0.85100 0.41044 0.12758 1.00000
  O7 O 0.41044 0.85100 0.62758 1.00000
  O8 O 0.14900 0.58956 0.87242 1.00000
  O9 O 0.43497 0.81911 0.86095 1.00000
  O10 O 0.18089 0.56503 0.63905 1.00000
  O11 O 0.56503 0.18089 0.13905 1.00000
  O12 O 0.81911 0.43497 0.36095 1.00000
  O13 O 0.33125 0.21432 0.86901 1.00000
  O14 O 0.78568 0.66875 0.63099 1.00000
  O15 O 0.66875 0.78568 0.13099 1.00000
  O16 O 0.21432 0.33125 0.36901 1.00000
  O17 O 0.24052 0.75948 0.75000 1.00000
  O18 O 0.75948 0.24052 0.25000 1.00000
  O19 O 0.16638 0.62836 0.34218 1.00000
  O20 O 0.37164 0.83362 0.15782 1.00000
  O21 O 0.83362 0.37164 0.65782 1.00000
  O22 O 0.62836 0.16638 0.84218 1.00000
  O23 O 0.75305 0.24918 0.52249 1.00000
  O24 O 0.75082 0.24695 0.97751 1.00000
  O25 O 0.24695 0.75082 0.47751 1.00000
  O26 O 0.24918 0.75305 0.02249 1.00000
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