Li4Zr3P2Pd3O16

Alexandria ALEX

Alex-ID: agm010212409 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4Zr3P2Pd3O16

Alex-ID

agm010212409

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

361.53

Å³

Cell a

5.7531

Cell b

6.4664

Cell c

11.5229

α angle

77.92

β angle

68.37

γ angle

65.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4Zr3P2Pd3O16

4.00 · 14.3%

3.00 · 10.7%

2.00 · 7.1%

3.00 · 10.7%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.2253

eV/atom

Formation energy

-2.4578

eV/atom

Corrected total energy

-207.8471

Raw total energy

-196.6105

Electronic Structure

Indirect band gap

0.8691

Direct band gap

0.9313

DOS at Fermi level

-0.1846

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C3D4E16_22_spg1

Decomposition

LiZr2(PO4)3 Li3PO4 ZrO2 PdO

Computed at

2024-07-10 14:23:18.780076

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: agm010212409).

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 agm010212409
data_agm010212409
_cell_length_a     5.75305
_cell_length_b     6.46639
_cell_length_c     11.52290
_cell_angle_alpha  77.92065
_cell_angle_beta   68.37266
_cell_angle_gamma  65.39873
_cell_volume       361.52725
_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 0.49562 0.31303 0.02306 1.00000
  Li2 Li 0.04105 0.78131 0.09016 1.00000
  Li3 Li 0.01859 0.76828 0.61607 1.00000
  Li4 Li 0.56488 0.82555 0.58093 1.00000
  Zr1 Zr 0.27412 0.04902 0.82226 1.00000
  Zr2 Zr 0.76386 0.23300 0.72249 1.00000
  Zr3 Zr 0.85488 0.38321 0.25445 1.00000
  P1 P 0.13848 0.43300 0.46460 1.00000
  P2 P 0.61278 0.74943 0.03184 1.00000
  Pd1 Pd 0.22307 0.62649 0.79462 1.00000
  Pd2 Pd 0.24131 0.84728 0.28738 1.00000
  Pd3 Pd 0.54864 0.01038 0.34470 1.00000
  O1 O 0.98922 0.33274 0.41787 1.00000
  O2 O 0.64486 0.99307 0.68379 1.00000
  O3 O 0.37287 0.29253 0.86502 1.00000
  O4 O 0.15916 0.93717 0.69315 1.00000
  O5 O 0.91272 0.03041 0.23485 1.00000
  O6 O 0.44471 0.33683 0.38674 1.00000
  O7 O 0.09192 0.37196 0.60587 1.00000
  O8 O 0.54928 0.53088 0.64754 1.00000
  O9 O 0.87661 0.24665 0.86879 1.00000
  O10 O 0.03493 0.70182 0.45067 1.00000
  O11 O 0.65195 0.51429 0.10428 1.00000
  O12 O 0.14090 0.46589 0.14547 1.00000
  O13 O 0.58956 0.70263 0.32643 1.00000
  O14 O 0.40432 0.79792 0.96092 1.00000
  O15 O 0.48010 0.95037 0.12102 1.00000
  O16 O 0.87997 0.77415 0.94712 1.00000

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