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KNaZnP2O7

Alexandria ALEX

Alex-ID: agm010909435 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
KNaZnP2O7
Alex-ID
agm010909435
Elements
5
Sites
24
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
350.86
ų
Cell a
7.3893
Å
Cell b
7.3893
Å
Cell c
7.4701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaZnP2O7
K
2.00 · 8.3%
Na
2.00 · 8.3%
Zn
2.00 · 8.3%
P
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-2.5639
eV/atom
Corrected total energy
-159.9869
eV
Raw total energy
-150.1548
eV

Electronic Structure

Indirect band gap
4.0409
eV
Direct band gap
4.1391
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E7_36_spg20

Decomposition

KNaZnP2O7

Computed at

2024-08-24 23:59:07.910913

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: agm010909435).

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 agm010909435
data_agm010909435
_cell_length_a     7.38932
_cell_length_b     7.38932
_cell_length_c     7.47014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.66045
_cell_volume       350.86447
_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
  K1 K 0.68519 0.68519 0.00000 1.00000
  K2 K 0.31481 0.31481 0.50000 1.00000
  Na1 Na 0.25268 0.74732 0.25000 1.00000
  Na2 Na 0.74732 0.25268 0.75000 1.00000
  Zn1 Zn 0.72256 0.27744 0.25000 1.00000
  Zn2 Zn 0.27744 0.72256 0.75000 1.00000
  P1 P 0.31879 0.09262 0.99744 1.00000
  P2 P 0.09262 0.31879 0.00256 1.00000
  P3 P 0.90738 0.68121 0.50256 1.00000
  P4 P 0.68121 0.90738 0.49744 1.00000
  O1 O 0.41361 0.14340 0.19034 1.00000
  O2 O 0.24390 0.45872 0.14350 1.00000
  O3 O 0.09945 0.09945 0.00000 1.00000
  O4 O 0.23508 0.85650 0.96101 1.00000
  O5 O 0.85650 0.23508 0.03899 1.00000
  O6 O 0.45872 0.24390 0.85650 1.00000
  O7 O 0.14340 0.41361 0.80966 1.00000
  O8 O 0.75610 0.54128 0.64350 1.00000
  O9 O 0.58639 0.85660 0.69034 1.00000
  O10 O 0.14350 0.76492 0.53899 1.00000
  O11 O 0.90055 0.90055 0.50000 1.00000
  O12 O 0.76492 0.14350 0.46101 1.00000
  O13 O 0.85660 0.58639 0.30966 1.00000
  O14 O 0.54128 0.75610 0.35650 1.00000
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