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Li2P4PdO12

Alexandria ALEX

Alex-ID: agm020117846 · Space group: P-1 (#2)

Basic Information

Formula
Li2P4PdO12
Alex-ID
agm020117846
Elements
4
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
250.47
ų
Cell a
5.4021
Å
Cell b
7.1029
Å
Cell c
7.2437
Å
α angle
109.62
°
β angle
93.62
°
γ angle
104.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2P4PdO12
Li
2.00 · 10.5%
P
4.00 · 21.1%
Pd
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4496
eV/atom
Corrected total energy
-136.7014
eV
Raw total energy
-128.2739
eV

Electronic Structure

Indirect band gap
1.6434
eV
Direct band gap
1.6695
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1702
μB

Additional Information

Prototype ID

AB2C4D12_3_spg2

Decomposition

Li2P4PdO12

Computed at

2025-01-26 05:35:24

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: agm020117846).

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 agm020117846
data_agm020117846
_cell_length_a     5.40212
_cell_length_b     7.10290
_cell_length_c     7.24368
_cell_angle_alpha  109.61881
_cell_angle_beta   93.62208
_cell_angle_gamma  104.26770
_cell_volume       250.47146
_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 0.63273 0.71689 0.56596 1.00000
  Li2 Li 0.36727 0.28311 0.43404 1.00000
  P1 P 0.30202 0.78112 0.21163 1.00000
  P2 P 0.86856 0.42922 0.22438 1.00000
  P3 P 0.13144 0.57078 0.77562 1.00000
  P4 P 0.69798 0.21888 0.78837 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.53220 0.79731 0.34287 1.00000
  O2 O 0.30789 0.63488 0.98731 1.00000
  O3 O 0.73632 0.01331 0.79327 1.00000
  O4 O 0.03503 0.66403 0.26465 1.00000
  O5 O 0.94516 0.70558 0.79958 1.00000
  O6 O 0.30091 0.56099 0.62074 1.00000
  O7 O 0.69909 0.43901 0.37926 1.00000
  O8 O 0.05484 0.29442 0.20042 1.00000
  O9 O 0.96497 0.33597 0.73535 1.00000
  O10 O 0.26368 0.98669 0.20673 1.00000
  O11 O 0.69211 0.36512 0.01269 1.00000
  O12 O 0.46780 0.20269 0.65713 1.00000
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