Navigation

HEAS Data Platform · Materials Science Database

In6PAu4

Alexandria ALEX

Alex-ID: agm005508486 · Space group: P-6m2 (#187)

Basic Information

Formula
In6PAu4
Alex-ID
agm005508486
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
256.97
ų
Cell a
8.8422
Å
Cell b
8.8422
Å
Cell c
3.7963
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In6PAu4
Au
4.00 · 36.4%
In
6.00 · 54.5%
P
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
-0.0527
eV/atom
Corrected total energy
-35.7173
eV
Raw total energy
-35.7173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_96_spg187

Decomposition

In2Au InP InAu

Computed at

2023-03-16 08:01:02.946601

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: agm005508486).

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 agm005508486
data_agm005508486
_cell_length_a     8.84223
_cell_length_b     8.84223
_cell_length_c     3.79627
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.03128
_cell_volume       256.96511
_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
  Au1 Au 0.33343 0.66657 0.00000 1.00000
  Au2 Au 0.78366 0.21634 0.50000 1.00000
  Au3 Au 0.78365 0.56725 0.50000 1.00000
  Au4 Au 0.43275 0.21635 0.50000 1.00000
  In1 In 0.13491 0.86509 0.50000 1.00000
  In2 In 0.13505 0.27009 0.50000 1.00000
  In3 In 0.72991 0.86495 0.50000 1.00000
  In4 In 0.51162 0.48838 0.00000 1.00000
  In5 In 0.51149 0.02313 0.00000 1.00000
  In6 In 0.97687 0.48851 0.00000 1.00000
  P1 P 0.99996 0.00004 0.00000 1.00000
Get direct link