Navigation

HEAS Data Platform · Materials Science Database

Ag2PdAuI6

Alexandria ALEX

Alex-ID: agm004960985 · Space group: P-1 (#2)

Basic Information

Formula
Ag2PdAuI6
Alex-ID
agm004960985
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
358.30
ų
Cell a
7.5140
Å
Cell b
7.2286
Å
Cell c
7.7897
Å
α angle
75.71
°
β angle
96.10
°
γ angle
64.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2PdAuI6
Ag
2.00 · 20.0%
Pd
1.00 · 10.0%
Au
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.1376
eV/atom
Corrected total energy
-24.8498
eV
Raw total energy
-24.8498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_333_spg12

Decomposition

AuI3 PdI2 AgI AuI

Computed at

2022-08-01 11:47:41.978970

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: agm004960985).

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 agm004960985
data_agm004960985
_cell_length_a     7.51402
_cell_length_b     7.22856
_cell_length_c     7.78968
_cell_angle_alpha  75.70585
_cell_angle_beta   96.10222
_cell_angle_gamma  64.31543
_cell_volume       358.29866
_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
  Ag1 Ag 0.62772 0.68704 0.07520 1.00000
  Ag2 Ag 0.00437 0.94568 0.02805 1.00000
  Pd1 Pd 0.31623 0.31613 0.05141 1.00000
  Au1 Au 0.81618 0.81617 0.55147 1.00000
  I1 I 0.65431 0.24321 0.26298 1.00000
  I2 I 0.32651 0.96082 0.26120 1.00000
  I3 I 0.99134 0.60266 0.32379 1.00000
  I4 I 0.30568 0.67158 0.84181 1.00000
  I5 I 0.64112 0.02943 0.77927 1.00000
  I6 I 0.97815 0.38888 0.84002 1.00000
Get direct link