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CsK2YNb2O8

Alexandria ALEX

Alex-ID: agm011287971 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsK2YNb2O8
Alex-ID
agm011287971
Elements
5
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
545.75
ų
Cell a
6.3482
Å
Cell b
8.2947
Å
Cell c
10.4249
Å
α angle
83.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2YNb2O8
Cs
2.00 · 7.1%
K
4.00 · 14.3%
Y
2.00 · 7.1%
Nb
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-2.9627
eV/atom
Corrected total energy
-221.6136
eV
Raw total energy
-210.3769
eV

Electronic Structure

Indirect band gap
4.2353
eV
Direct band gap
4.2749
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

ABC2D2E8_37_spg11

Decomposition

CsK2YNb2O8

Computed at

2024-08-18 12:55:20.662254

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: agm011287971).

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 agm011287971
data_agm011287971
_cell_length_a     6.34824
_cell_length_b     8.29473
_cell_length_c     10.42489
_cell_angle_alpha  83.81941
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       545.75164
_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 0.25000 0.84857 0.91635 1.00000
  Cs2 Cs 0.75000 0.15143 0.08365 1.00000
  K1 K 0.25000 0.02668 0.31042 1.00000
  K2 K 0.75000 0.97332 0.68958 1.00000
  K3 K 0.25000 0.27904 0.59749 1.00000
  K4 K 0.75000 0.72096 0.40251 1.00000
  Y1 Y 0.25000 0.53734 0.24019 1.00000
  Y2 Y 0.75000 0.46266 0.75981 1.00000
  Nb1 Nb 0.25000 0.73044 0.59022 1.00000
  Nb2 Nb 0.75000 0.26956 0.40978 1.00000
  Nb3 Nb 0.25000 0.31012 0.93656 1.00000
  Nb4 Nb 0.75000 0.68988 0.06344 1.00000
  O1 O 0.25000 0.95326 0.59255 1.00000
  O2 O 0.75000 0.04674 0.40745 1.00000
  O3 O 0.25000 0.49403 0.02862 1.00000
  O4 O 0.75000 0.50597 0.97138 1.00000
  O5 O 0.25000 0.68444 0.41711 1.00000
  O6 O 0.75000 0.31556 0.58289 1.00000
  O7 O 0.50070 0.64564 0.67024 1.00000
  O8 O 0.49930 0.35436 0.32976 1.00000
  O9 O 0.00070 0.35436 0.32976 1.00000
  O10 O 0.99930 0.64564 0.67024 1.00000
  O11 O 0.48463 0.29053 0.82727 1.00000
  O12 O 0.51537 0.70947 0.17273 1.00000
  O13 O 0.98463 0.70947 0.17273 1.00000
  O14 O 0.01537 0.29053 0.82727 1.00000
  O15 O 0.25000 0.13397 0.06030 1.00000
  O16 O 0.75000 0.86603 0.93970 1.00000
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