Navigation

HEAS Data Platform · Materials Science Database

La6P17Pd6

Alexandria ALEX

Alex-ID: agm003238534 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
La6P17Pd6
Alex-ID
agm003238534
Elements
3
Sites
29
Space group
I-43m (#217)
Crystal system
cubic
Volume
574.93
ų
Cell a
9.0729
Å
Cell b
9.0729
Å
Cell c
9.0729
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6P17Pd6
La
6.00 · 20.7%
P
17.00 · 58.6%
Pd
6.00 · 20.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9233
eV/atom
Corrected total energy
-179.4646
eV
Raw total energy
-179.4646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1650
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A6B6C17_1_spg217

Decomposition

La6P17Pd6

Computed at

2021-12-15 00:38:14.497404

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: agm003238534).

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 agm003238534
data_agm003238534
_cell_length_a     9.07287
_cell_length_b     9.07287
_cell_length_c     9.07287
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       574.92622
_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 0.28559 0.28559 0.00000 1.00000
  La2 La 0.00000 0.71441 0.71441 1.00000
  La3 La 0.00000 0.28559 0.28559 1.00000
  La4 La 0.28559 0.00000 0.28559 1.00000
  La5 La 0.71441 0.00000 0.71441 1.00000
  La6 La 0.71441 0.71441 0.00000 1.00000
  P1 P 0.63864 0.42000 0.63864 1.00000
  P2 P 0.78136 0.00000 0.36136 1.00000
  P3 P 0.36136 0.00000 0.78136 1.00000
  P4 P 0.78136 0.36136 0.00000 1.00000
  P5 P 0.21864 0.21864 0.58000 1.00000
  P6 P 0.58000 0.21864 0.21864 1.00000
  P7 P 0.00000 0.36136 0.78136 1.00000
  P8 P 0.00000 0.78136 0.36136 1.00000
  P9 P 0.36136 0.78136 0.00000 1.00000
  P10 P 0.63864 0.63864 0.42000 1.00000
  P11 P 0.42000 0.63864 0.63864 1.00000
  P12 P 0.21864 0.58000 0.21864 1.00000
  P13 P 0.43411 0.43411 0.43411 1.00000
  P14 P 0.00000 0.00000 0.56589 1.00000
  P15 P 0.56589 0.00000 0.00000 1.00000
  P16 P 0.00000 0.56589 0.00000 1.00000
  P17 P 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.50000 0.25000 0.75000 1.00000
  Pd3 Pd 0.50000 0.75000 0.25000 1.00000
  Pd4 Pd 0.25000 0.50000 0.75000 1.00000
  Pd5 Pd 0.75000 0.50000 0.25000 1.00000
  Pd6 Pd 0.75000 0.25000 0.50000 1.00000
Get direct link