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Cs5NaO

Alexandria ALEX

Alex-ID: agm005781925 · Space group: Immm (#71)

Basic Information

Formula
Cs5NaO
Alex-ID
agm005781925
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
943.95
ų
Cell a
9.5957
Å
Cell b
9.5957
Å
Cell c
13.3619
Å
α angle
87.41
°
β angle
112.48
°
γ angle
122.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5NaO
Cs
10.00 · 71.4%
Na
2.00 · 14.3%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.5160
eV/atom
Corrected total energy
-28.3432
eV
Raw total energy
-26.9387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
8.6178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_405_spg71

Decomposition

Cs7O Na2O Cs

Computed at

2023-07-15 05:12:35.852921

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: agm005781925).

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 agm005781925
data_agm005781925
_cell_length_a     9.59571
_cell_length_b     9.59571
_cell_length_c     13.36188
_cell_angle_alpha  87.40931
_cell_angle_beta   112.47950
_cell_angle_gamma  122.04066
_cell_volume       943.95228
_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 0.71518 0.90950 0.06424 1.00000
  Cs2 Cs 0.21760 0.91381 0.56519 1.00000
  Cs3 Cs 0.65474 0.34906 0.56424 1.00000
  Cs4 Cs 0.24982 0.99982 0.25000 1.00000
  Cs5 Cs 0.84863 0.65241 0.93481 1.00000
  Cs6 Cs 0.15137 0.34759 0.06519 1.00000
  Cs7 Cs 0.75018 0.00018 0.75000 1.00000
  Cs8 Cs 0.34526 0.65094 0.43576 1.00000
  Cs9 Cs 0.78240 0.08619 0.43481 1.00000
  Cs10 Cs 0.28482 0.09050 0.93576 1.00000
  Na1 Na 0.75007 0.50007 0.25000 1.00000
  Na2 Na 0.24993 0.49993 0.75000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
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