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KNaCdP2O7

Alexandria ALEX

Alex-ID: agm010901387 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
KNaCdP2O7
Alex-ID
agm010901387
Elements
5
Sites
24
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
392.68
ų
Cell a
7.8479
Å
Cell b
7.8479
Å
Cell c
7.1903
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaCdP2O7
K
2.00 · 8.3%
Na
2.00 · 8.3%
Cd
2.00 · 8.3%
P
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-2.5128
eV/atom
Corrected total energy
-158.0511
eV
Raw total energy
-148.2191
eV

Electronic Structure

Indirect band gap
3.3466
eV
Direct band gap
3.3518
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E7_36_spg20

Decomposition

NaCdPO4 KPO3

Computed at

2024-04-10 10:18:57.900612

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: agm010901387).

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 agm010901387
data_agm010901387
_cell_length_a     7.84792
_cell_length_b     7.84792
_cell_length_c     7.19031
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.53821
_cell_volume       392.67615
_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 0.26618 0.26618 0.50000 1.00000
  K2 K 0.73382 0.73382 0.00000 1.00000
  Na1 Na 0.77218 0.22782 0.75000 1.00000
  Na2 Na 0.22782 0.77218 0.25000 1.00000
  Cd1 Cd 0.22866 0.77134 0.75000 1.00000
  Cd2 Cd 0.77134 0.22866 0.25000 1.00000
  P1 P 0.81294 0.58957 0.49080 1.00000
  P2 P 0.58957 0.81294 0.50920 1.00000
  P3 P 0.41043 0.18706 0.00920 1.00000
  P4 P 0.18706 0.41043 0.99080 1.00000
  O1 O 0.92506 0.67807 0.67143 1.00000
  O2 O 0.67288 0.91653 0.68991 1.00000
  O3 O 0.61906 0.61906 0.50000 1.00000
  O4 O 0.72210 0.36670 0.49617 1.00000
  O5 O 0.36670 0.72210 0.50383 1.00000
  O6 O 0.91653 0.67288 0.31009 1.00000
  O7 O 0.67807 0.92506 0.32857 1.00000
  O8 O 0.32712 0.08347 0.18991 1.00000
  O9 O 0.07494 0.32193 0.17143 1.00000
  O10 O 0.63330 0.27790 0.00383 1.00000
  O11 O 0.38094 0.38094 0.00000 1.00000
  O12 O 0.27790 0.63330 0.99617 1.00000
  O13 O 0.32193 0.07494 0.82857 1.00000
  O14 O 0.08347 0.32712 0.81009 1.00000
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