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Cs2Na(PO3)2

Alexandria ALEX

Alex-ID: agm004572052 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2Na(PO3)2
Alex-ID
agm004572052
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.14
ų
Cell a
6.2576
Å
Cell b
6.2679
Å
Cell c
6.9277
Å
α angle
116.77
°
β angle
90.00
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na(PO3)2
Cs
2.00 · 18.2%
Na
1.00 · 9.1%
P
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1507
eV/atom
Formation energy
-2.4330
eV/atom
Corrected total energy
-70.3644
eV
Raw total energy
-66.1507
eV

Electronic Structure

Indirect band gap
0.1749
eV
Direct band gap
0.7695
eV
DOS at Fermi level
0.6531
Total magnetisation
1.0052
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Na4P2O7 Cs3NaP2O7 Cs3P11 CsPO3

Computed at

2022-06-24 18:10:57.721748

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: agm004572052).

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 agm004572052
data_agm004572052
_cell_length_a     6.25757
_cell_length_b     6.26786
_cell_length_c     6.92766
_cell_angle_alpha  116.76878
_cell_angle_beta   90.00000
_cell_angle_gamma  119.94575
_cell_volume       201.13571
_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 0.72482 0.44963 0.17630 1.00000
  Cs2 Cs 0.27518 0.55037 0.82370 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  P1 P 0.93127 0.86254 0.79105 1.00000
  P2 P 0.06873 0.13746 0.20895 1.00000
  O1 O 0.77677 0.55355 0.74069 1.00000
  O2 O 0.22307 0.03137 0.25738 1.00000
  O3 O 0.19170 0.96863 0.74262 1.00000
  O4 O 0.77693 0.96863 0.74262 1.00000
  O5 O 0.80830 0.03137 0.25738 1.00000
  O6 O 0.22323 0.44645 0.25931 1.00000
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