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KLiCdP2O7

Alexandria ALEX

Alex-ID: agm010899425 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
KLiCdP2O7
Alex-ID
agm010899425
Elements
5
Sites
24
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
347.56
ų
Cell a
7.4380
Å
Cell b
7.4380
Å
Cell c
7.3344
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiCdP2O7
K
2.00 · 8.3%
Li
2.00 · 8.3%
Cd
2.00 · 8.3%
P
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5588
eV/atom
Corrected total energy
-160.3446
eV
Raw total energy
-150.5125
eV

Electronic Structure

Indirect band gap
3.7568
eV
Direct band gap
3.8486
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E7_36_spg20

Decomposition

KLiCdP2O7

Computed at

2024-08-25 00:07:20.149535

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: agm010899425).

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 agm010899425
data_agm010899425
_cell_length_a     7.43802
_cell_length_b     7.43802
_cell_length_c     7.33440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.06934
_cell_volume       347.55895
_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 0.19166 0.19166 0.00000 1.00000
  K2 K 0.80834 0.80834 0.50000 1.00000
  Li1 Li 0.77844 0.22156 0.25000 1.00000
  Li2 Li 0.22156 0.77844 0.75000 1.00000
  Cd1 Cd 0.24535 0.75465 0.25000 1.00000
  Cd2 Cd 0.75465 0.24535 0.75000 1.00000
  P1 P 0.81073 0.58348 0.99674 1.00000
  P2 P 0.58348 0.81073 0.00326 1.00000
  P3 P 0.41652 0.18927 0.50326 1.00000
  P4 P 0.18927 0.41652 0.49674 1.00000
  O1 O 0.95163 0.73403 0.14531 1.00000
  O2 O 0.63586 0.90666 0.19606 1.00000
  O3 O 0.59744 0.59744 0.00000 1.00000
  O4 O 0.72635 0.34918 0.03680 1.00000
  O5 O 0.34918 0.72635 0.96320 1.00000
  O6 O 0.90666 0.63586 0.80394 1.00000
  O7 O 0.73403 0.95163 0.85469 1.00000
  O8 O 0.36414 0.09334 0.69606 1.00000
  O9 O 0.04837 0.26597 0.64531 1.00000
  O10 O 0.65082 0.27365 0.46320 1.00000
  O11 O 0.40256 0.40256 0.50000 1.00000
  O12 O 0.27365 0.65082 0.53680 1.00000
  O13 O 0.26597 0.04837 0.35469 1.00000
  O14 O 0.09334 0.36414 0.30394 1.00000
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