Navigation

HEAS Data Platform · Materials Science Database

La10As8Pd3O10

Alexandria ALEX

Alex-ID: agm017390971 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
La10As8Pd3O10
Alex-ID
agm017390971
Elements
4
Sites
31
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
647.50
ų
Cell a
10.0311
Å
Cell b
10.0311
Å
Cell c
10.0311
Å
α angle
125.32
°
β angle
125.32
°
γ angle
81.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La10As8Pd3O10
La
10.00 · 32.3%
As
8.00 · 25.8%
Pd
3.00 · 9.7%
O
10.00 · 32.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5649
eV/atom
Corrected total energy
-231.1440
eV
Raw total energy
-224.1211
eV

Electronic Structure

Indirect band gap
0.0061
eV
Direct band gap
0.0155
eV
DOS at Fermi level
11.6412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8C10D10_0_spg87

Decomposition

La10As8Pd3O10

Computed at

2024-09-30 18:46:41.646042

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: agm017390971).

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 agm017390971
data_agm017390971
_cell_length_a     10.03112
_cell_length_b     10.03112
_cell_length_c     10.03112
_cell_angle_alpha  125.32232
_cell_angle_beta   125.32232
_cell_angle_gamma  81.00484
_cell_volume       647.50016
_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
  La1 La 0.34054 0.34054 0.00000 1.00000
  La2 La 0.65946 0.65946 0.00000 1.00000
  La3 La 0.53176 0.92499 0.80326 1.00000
  La4 La 0.12174 0.72850 0.19674 1.00000
  La5 La 0.92499 0.12174 0.39324 1.00000
  La6 La 0.72850 0.53176 0.60676 1.00000
  La7 La 0.46824 0.07501 0.19674 1.00000
  La8 La 0.87826 0.27150 0.80326 1.00000
  La9 La 0.07501 0.87826 0.60676 1.00000
  La10 La 0.27150 0.46824 0.39324 1.00000
  As1 As 0.75118 0.87582 0.62701 1.00000
  As2 As 0.24882 0.12418 0.37299 1.00000
  As3 As 0.87582 0.24882 0.12464 1.00000
  As4 As 0.12418 0.75118 0.87536 1.00000
  As5 As 0.73914 0.59625 0.33538 1.00000
  As6 As 0.26086 0.40375 0.66462 1.00000
  As7 As 0.59625 0.26086 0.85711 1.00000
  As8 As 0.40375 0.73914 0.14289 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.00000 0.50000 1.00000
  O1 O 0.05771 0.15438 0.70186 1.00000
  O2 O 0.45252 0.35584 0.29814 1.00000
  O3 O 0.15438 0.45252 0.09667 1.00000
  O4 O 0.35584 0.05771 0.90333 1.00000
  O5 O 0.94229 0.84562 0.29814 1.00000
  O6 O 0.54748 0.64416 0.70186 1.00000
  O7 O 0.84562 0.54748 0.90333 1.00000
  O8 O 0.64416 0.94229 0.09667 1.00000
  O9 O 0.25000 0.75000 0.50000 1.00000
  O10 O 0.75000 0.25000 0.50000 1.00000
Get direct link