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Cs3Na(SeO4)2

Alexandria ALEX

Alex-ID: agm011662743 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs3Na(SeO4)2
Alex-ID
agm011662743
Elements
4
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
579.78
ų
Cell a
6.3368
Å
Cell b
6.3368
Å
Cell c
16.6546
Å
α angle
90.01
°
β angle
90.01
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Na(SeO4)2
Cs
6.00 · 21.4%
Na
2.00 · 7.1%
Se
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-1.7828
eV/atom
Corrected total energy
-150.9874
eV
Raw total energy
-139.7507
eV

Electronic Structure

Indirect band gap
3.4902
eV
Direct band gap
3.5134
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D8_112_spg15

Decomposition

Cs2SeO4 Na2SeO4

Computed at

2024-09-21 16:29:03.427305

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: agm011662743).

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 agm011662743
data_agm011662743
_cell_length_a     6.33685
_cell_length_b     6.33685
_cell_length_c     16.65456
_cell_angle_alpha  90.01174
_cell_angle_beta   90.01174
_cell_angle_gamma  60.10335
_cell_volume       579.77818
_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 0.98976 0.01024 0.25000 1.00000
  Cs2 Cs 0.01024 0.98976 0.75000 1.00000
  Cs3 Cs 0.66381 0.67096 0.09591 1.00000
  Cs4 Cs 0.32904 0.33619 0.40409 1.00000
  Cs5 Cs 0.33619 0.32904 0.90409 1.00000
  Cs6 Cs 0.67096 0.66381 0.59591 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.66588 0.66724 0.37551 1.00000
  Se2 Se 0.33276 0.33412 0.12449 1.00000
  Se3 Se 0.33412 0.33276 0.62449 1.00000
  Se4 Se 0.66724 0.66588 0.87551 1.00000
  O1 O 0.80516 0.81567 0.41109 1.00000
  O2 O 0.18433 0.19484 0.08891 1.00000
  O3 O 0.19484 0.18433 0.58891 1.00000
  O4 O 0.81567 0.80516 0.91109 1.00000
  O5 O 0.37254 0.81486 0.40516 1.00000
  O6 O 0.18514 0.62746 0.09484 1.00000
  O7 O 0.62746 0.18514 0.59484 1.00000
  O8 O 0.81486 0.37254 0.90516 1.00000
  O9 O 0.80453 0.38268 0.41345 1.00000
  O10 O 0.61732 0.19547 0.08655 1.00000
  O11 O 0.19547 0.61732 0.58655 1.00000
  O12 O 0.38268 0.80453 0.91345 1.00000
  O13 O 0.65398 0.68315 0.77562 1.00000
  O14 O 0.31685 0.34602 0.72438 1.00000
  O15 O 0.34602 0.31685 0.22438 1.00000
  O16 O 0.68315 0.65398 0.27562 1.00000
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