CsZn2(PO3)6

Alexandria ALEX

Alex-ID: agm020407939 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CsZn2(PO3)6

Alex-ID

agm020407939

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

405.87

Å³

Cell a

5.2234

Cell b

8.9901

Cell c

9.3072

α angle

89.41

β angle

104.28

γ angle

106.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsZn2(PO3)6

1.00 · 3.7%

2.00 · 7.4%

6.00 · 22.2%

18.00 · 66.7%

Energy & Stability

Energy above hull

0.0245

eV/atom

Formation energy

-2.4693

eV/atom

Corrected total energy

-191.7902

Raw total energy

-179.1489

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0149

DOS at Fermi level

15.1999

Total magnetisation

0.7851

μB

Additional Information

Prototype ID

AB2C6D18_19_spg2

Decomposition

CsZn(PO3)3 ZnP4O11 Zn(PO3)2 CsO12

Computed at

2024-10-15 17:51:48.106674

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: agm020407939).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020407939
data_agm020407939
_cell_length_a     5.22344
_cell_length_b     8.99011
_cell_length_c     9.30723
_cell_angle_alpha  89.41337
_cell_angle_beta   104.27602
_cell_angle_gamma  106.23090
_cell_volume       405.87240
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  P1 P 0.94668 0.55006 0.79284 1.00000
  P2 P 0.05332 0.44994 0.20716 1.00000
  P3 P 0.09159 0.22848 0.45474 1.00000
  P4 P 0.90841 0.77152 0.54526 1.00000
  P5 P 0.49837 0.74828 0.25378 1.00000
  P6 P 0.50163 0.25172 0.74622 1.00000
  O1 O 0.83513 0.60970 0.90768 1.00000
  O2 O 0.16487 0.39030 0.09232 1.00000
  O3 O 0.18489 0.10396 0.39419 1.00000
  O4 O 0.81511 0.89604 0.60581 1.00000
  O5 O 0.84688 0.61842 0.63591 1.00000
  O6 O 0.15312 0.38158 0.36409 1.00000
  O7 O 0.79795 0.36895 0.74749 1.00000
  O8 O 0.20205 0.63105 0.25251 1.00000
  O9 O 0.29837 0.30658 0.61091 1.00000
  O10 O 0.70163 0.69342 0.38909 1.00000
  O11 O 0.74766 0.42607 0.17508 1.00000
  O12 O 0.25234 0.57393 0.82492 1.00000
  O13 O 0.20115 0.80768 0.53339 1.00000
  O14 O 0.79885 0.19232 0.46661 1.00000
  O15 O 0.57441 0.72151 0.11237 1.00000
  O16 O 0.42559 0.27849 0.88763 1.00000
  O17 O 0.48479 0.90894 0.28723 1.00000
  O18 O 0.51521 0.09106 0.71277 1.00000

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