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K2LiNb2P2(CO7)2

Alexandria ALEX

Alex-ID: agm005267875 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
K2LiNb2P2(CO7)2
Alex-ID
agm005267875
Elements
6
Sites
23
Space group
P1 (#1)
Crystal system
triclinic
Volume
365.05
ų
Cell a
5.2640
Å
Cell b
6.6004
Å
Cell c
10.5268
Å
α angle
88.52
°
β angle
86.80
°
γ angle
89.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiNb2P2(CO7)2
K
2.00 · 8.7%
Li
1.00 · 4.3%
Nb
2.00 · 8.7%
P
2.00 · 8.7%
C
2.00 · 8.7%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
-2.4276
eV/atom
Corrected total energy
-178.7747
eV
Raw total energy
-168.9427
eV

Electronic Structure

Indirect band gap
0.0720
eV
Direct band gap
0.0788
eV
DOS at Fermi level
4.7336
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D2E2F14_1_spg1

Decomposition

KNb2PO8 K3NbP2O9 NbPO5 Li3PO4 C CO2

Computed at

2023-05-09 09:39:46.524281

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: agm005267875).

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 agm005267875
data_agm005267875
_cell_length_a     5.26396
_cell_length_b     6.60045
_cell_length_c     10.52681
_cell_angle_alpha  88.51764
_cell_angle_beta   86.80355
_cell_angle_gamma  89.63664
_cell_volume       365.05342
_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 0.73758 0.61230 0.77173 1.00000
  K2 K 0.24834 0.09262 0.22336 1.00000
  Li1 Li 0.73018 0.11294 0.91613 1.00000
  Nb1 Nb 0.19918 0.20964 0.64049 1.00000
  Nb2 Nb 0.78059 0.71506 0.33978 1.00000
  P1 P 0.27252 0.71624 0.55889 1.00000
  P2 P 0.70324 0.21858 0.42633 1.00000
  C1 C 0.29736 0.22384 0.88390 1.00000
  C2 C 0.74440 0.78557 0.09961 1.00000
  O1 O 0.72692 0.83856 0.98407 1.00000
  O2 O 0.06127 0.22318 0.84742 1.00000
  O3 O 0.47321 0.21539 0.78667 1.00000
  O4 O 0.20802 0.89773 0.64773 1.00000
  O5 O 0.20662 0.52534 0.64528 1.00000
  O6 O 0.86125 0.22109 0.54470 1.00000
  O7 O 0.55983 0.71373 0.52022 1.00000
  O8 O 0.41518 0.21525 0.46181 1.00000
  O9 O 0.11133 0.72498 0.44157 1.00000
  O10 O 0.77189 0.03409 0.34203 1.00000
  O11 O 0.76600 0.40959 0.33876 1.00000
  O12 O 0.54537 0.75943 0.18122 1.00000
  O13 O 0.96315 0.75634 0.15299 1.00000
  O14 O 0.36657 0.23071 0.99533 1.00000
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