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CsNa3WO5

Alexandria ALEX

Alex-ID: agm021766166 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsNa3WO5
Alex-ID
agm021766166
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.19
ų
Cell a
6.1043
Å
Cell b
6.1043
Å
Cell c
9.2856
Å
α angle
79.33
°
β angle
79.33
°
γ angle
82.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa3WO5
Cs
2.00 · 10.0%
Na
6.00 · 30.0%
W
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-2.0950
eV/atom
Corrected total energy
-127.0150
eV
Raw total energy
-111.2901
eV

Electronic Structure

Indirect band gap
3.4585
eV
Direct band gap
3.4603
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D5_42_spg12

Decomposition

Cs4WO5 Na4WO5

Computed at

2024-10-01 13:00:02.757285

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: agm021766166).

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 agm021766166
data_agm021766166
_cell_length_a     6.10426
_cell_length_b     6.10426
_cell_length_c     9.28562
_cell_angle_alpha  79.33428
_cell_angle_beta   79.33428
_cell_angle_gamma  82.02489
_cell_volume       332.18694
_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 0.25306 0.74694 0.00000 1.00000
  Cs2 Cs 0.74694 0.25306 0.00000 1.00000
  Na1 Na 0.35286 0.84331 0.60868 1.00000
  Na2 Na 0.15669 0.64714 0.39132 1.00000
  Na3 Na 0.64714 0.15669 0.39132 1.00000
  Na4 Na 0.81868 0.81868 0.75781 1.00000
  Na5 Na 0.84331 0.35286 0.60868 1.00000
  Na6 Na 0.18132 0.18132 0.24219 1.00000
  W1 W 0.31137 0.31137 0.74542 1.00000
  W2 W 0.68863 0.68863 0.25458 1.00000
  O1 O 0.74249 0.74249 0.04906 1.00000
  O2 O 0.25751 0.25751 0.95094 1.00000
  O3 O 0.55273 0.11627 0.65831 1.00000
  O4 O 0.89383 0.89383 0.27513 1.00000
  O5 O 0.52446 0.52446 0.73305 1.00000
  O6 O 0.11627 0.55273 0.65831 1.00000
  O7 O 0.88373 0.44727 0.34169 1.00000
  O8 O 0.47554 0.47554 0.26695 1.00000
  O9 O 0.10617 0.10617 0.72487 1.00000
  O10 O 0.44727 0.88373 0.34169 1.00000
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