Li4Zr8Nb3(P3O16)3

Alexandria ALEX

Alex-ID: agm010657944 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4Zr8Nb3(P3O16)3

Alex-ID

agm010657944

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,093.10

Å³

Cell a

9.1327

Cell b

9.1689

Cell c

13.0628

α angle

91.93

β angle

90.71

γ angle

90.50

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4Zr8Nb3(P3O16)3

4.00 · 5.6%

8.00 · 11.1%

3.00 · 4.2%

9.00 · 12.5%

48.00 · 66.7%

Energy & Stability

Energy above hull

0.0195

eV/atom

Formation energy

-3.1780

eV/atom

Corrected total energy

-621.7473

Raw total energy

-588.0373

Electronic Structure

Indirect band gap

3.8624

Direct band gap

3.8624

DOS at Fermi level

0.0000

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A3B4C8D9E48_0_spg1

Decomposition

Li3PO4 LiZr2(PO4)3 Nb2O5 ZrO2

Computed at

2024-12-12 17:31:17

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: agm010657944).

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 agm010657944
data_agm010657944
_cell_length_a     9.13274
_cell_length_b     9.16894
_cell_length_c     13.06281
_cell_angle_alpha  91.92967
_cell_angle_beta   90.71368
_cell_angle_gamma  90.49999
_cell_volume       1093.09704
_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
  Li1 Li 0.27940 0.23804 0.18045 1.00000
  Li2 Li 0.21917 0.73928 0.67193 1.00000
  Li3 Li 0.72091 0.75545 0.81685 1.00000
  Li4 Li 0.77190 0.29922 0.32433 1.00000
  Zr1 Zr 0.49723 0.74829 0.11872 1.00000
  Zr2 Zr 0.01392 0.25741 0.60806 1.00000
  Zr3 Zr 0.51307 0.23551 0.89631 1.00000
  Zr4 Zr 0.96920 0.74494 0.38633 1.00000
  Zr5 Zr 0.04902 0.71827 0.88014 1.00000
  Zr6 Zr 0.45250 0.24009 0.38284 1.00000
  Zr7 Zr 0.95708 0.27065 0.12221 1.00000
  Zr8 Zr 0.54341 0.77253 0.60373 1.00000
  Nb1 Nb 0.11885 0.90051 0.14664 1.00000
  Nb2 Nb 0.38094 0.40713 0.65165 1.00000
  Nb3 Nb 0.88407 0.08784 0.85450 1.00000
  P1 P 0.61633 0.59754 0.35643 1.00000
  P2 P 0.40641 0.87361 0.85607 1.00000
  P3 P 0.10237 0.39463 0.35805 1.00000
  P4 P 0.60335 0.11414 0.14968 1.00000
  P5 P 0.89589 0.61413 0.63840 1.00000
  P6 P 0.25307 0.46459 0.02002 1.00000
  P7 P 0.24623 0.97585 0.50567 1.00000
  P8 P 0.75652 0.52696 0.98877 1.00000
  P9 P 0.74330 0.03602 0.47729 1.00000
  O1 O 0.15032 0.54607 0.94700 1.00000
  O2 O 0.34949 0.05556 0.43206 1.00000
  O3 O 0.86485 0.45100 0.06098 1.00000
  O4 O 0.63551 0.95869 0.54884 1.00000
  O5 O 0.45663 0.81639 0.96009 1.00000
  O6 O 0.06636 0.33815 0.46381 1.00000
  O7 O 0.56165 0.16021 0.04185 1.00000
  O8 O 0.94603 0.67844 0.53800 1.00000
  O9 O 0.35530 0.57084 0.08014 1.00000
  O10 O 0.16426 0.08587 0.57448 1.00000
  O11 O 0.65635 0.41508 0.93311 1.00000
  O12 O 0.82628 0.92339 0.41211 1.00000
  O13 O 0.53837 0.67113 0.26658 1.00000
  O14 O 0.98411 0.18107 0.75259 1.00000
  O15 O 0.48848 0.32588 0.75536 1.00000
  O16 O 0.00016 0.80523 0.23781 1.00000
  O17 O 0.06928 0.84071 0.01221 1.00000
  O18 O 0.43670 0.32889 0.52444 1.00000
  O19 O 0.93808 0.15686 0.98724 1.00000
  O20 O 0.56440 0.66343 0.46181 1.00000
  O21 O 0.25390 0.80363 0.82215 1.00000
  O22 O 0.25306 0.33004 0.32288 1.00000
  O23 O 0.75282 0.18775 0.18309 1.00000
  O24 O 0.74389 0.68247 0.66835 1.00000
  O25 O 0.61413 0.94671 0.15154 1.00000
  O26 O 0.88117 0.44688 0.63096 1.00000
  O27 O 0.38943 0.04149 0.86326 1.00000
  O28 O 0.10780 0.56211 0.35990 1.00000
  O29 O 0.90260 0.88441 0.83800 1.00000
  O30 O 0.58582 0.42928 0.34980 1.00000
  O31 O 0.10400 0.10477 0.16502 1.00000
  O32 O 0.39940 0.61160 0.64924 1.00000
  O33 O 0.67018 0.63723 0.05514 1.00000
  O34 O 0.84674 0.13119 0.54515 1.00000
  O35 O 0.33884 0.35196 0.95579 1.00000
  O36 O 0.14083 0.87895 0.44028 1.00000
  O37 O 0.01610 0.65884 0.72060 1.00000
  O38 O 0.48138 0.17198 0.22361 1.00000
  O39 O 0.97898 0.33963 0.28169 1.00000
  O40 O 0.52127 0.83179 0.77139 1.00000
  O41 O 0.84167 0.61499 0.90787 1.00000
  O42 O 0.65989 0.14188 0.40612 1.00000
  O43 O 0.16230 0.37751 0.09809 1.00000
  O44 O 0.33621 0.87386 0.57649 1.00000
  O45 O 0.31325 0.85852 0.16944 1.00000
  O46 O 0.18545 0.37853 0.67444 1.00000
  O47 O 0.68835 0.12008 0.83537 1.00000
  O48 O 0.78378 0.61638 0.34875 1.00000

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