Navigation

HEAS Data Platform · Materials Science Database

Ni12As7Pd2

Alexandria ALEX

Alex-ID: agm005666116 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ni12As7Pd2
Alex-ID
agm005666116
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
279.90
ų
Cell a
3.5653
Å
Cell b
9.5210
Å
Cell c
9.5210
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni12As7Pd2
Ni
12.00 · 57.1%
As
7.00 · 33.3%
Pd
2.00 · 9.5%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.2374
eV/atom
Corrected total energy
-117.3251
eV
Raw total energy
-117.3251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_18_spg174

Decomposition

Ni5As2 NiAsPd Ni11As8

Computed at

2023-06-21 09:49:21.262064

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: agm005666116).

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 agm005666116
data_agm005666116
_cell_length_a     3.56533
_cell_length_b     9.52102
_cell_length_c     9.52101
_cell_angle_alpha  119.99997
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.89630
_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
  Ni1 Ni 0.50000 0.89862 0.60959 1.00000
  Ni2 Ni 0.50000 0.71096 0.10138 1.00000
  Ni3 Ni 0.50000 0.39041 0.28904 1.00000
  Ni4 Ni 0.50000 0.23773 0.79565 1.00000
  Ni5 Ni 0.50000 0.55792 0.76227 1.00000
  Ni6 Ni 0.50000 0.20435 0.44208 1.00000
  Ni7 Ni 0.00000 0.05665 0.54592 1.00000
  Ni8 Ni 0.00000 0.48927 0.94335 1.00000
  Ni9 Ni 0.00000 0.45408 0.51073 1.00000
  Ni10 Ni 0.00000 0.77536 0.72937 1.00000
  Ni11 Ni 0.00000 0.95401 0.22464 1.00000
  Ni12 Ni 0.00000 0.27063 0.04599 1.00000
  As1 As 0.00000 0.33333 0.66667 1.00000
  As2 As 0.00000 0.04597 0.79362 1.00000
  As3 As 0.00000 0.74764 0.95403 1.00000
  As4 As 0.00000 0.20638 0.25236 1.00000
  As5 As 0.50000 0.63041 0.54510 1.00000
  As6 As 0.50000 0.91469 0.36959 1.00000
  As7 As 0.50000 0.45490 0.08531 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.66667 0.33333 1.00000
Get direct link