Navigation

HEAS Data Platform · Materials Science Database

Ni5AuI12

Alexandria ALEX

Alex-ID: agm006062467 · Space group: C2/m (#12)

Basic Information

Formula
Ni5AuI12
Alex-ID
agm006062467
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
611.10
ų
Cell a
6.9046
Å
Cell b
6.9052
Å
Cell c
14.8002
Å
α angle
89.88
°
β angle
89.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5AuI12
Ni
5.00 · 27.8%
Au
1.00 · 5.6%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.0494
eV/atom
Corrected total energy
-51.6875
eV
Raw total energy
-51.6875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
8.9205
Total magnetisation
9.1612
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

AuI3 AuI NiI2

Computed at

2023-08-10 17:11:05.873431

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: agm006062467).

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 agm006062467
data_agm006062467
_cell_length_a     6.90456
_cell_length_b     6.90516
_cell_length_c     14.80018
_cell_angle_alpha  89.88497
_cell_angle_beta   89.76904
_cell_angle_gamma  60.00265
_cell_volume       611.10435
_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 0.00000 0.50000 1.00000
  Ni2 Ni 0.16662 0.66678 0.50000 1.00000
  Ni3 Ni 0.83338 0.33325 0.50000 1.00000
  Ni4 Ni 0.66659 0.66685 0.00000 1.00000
  Ni5 Ni 0.33343 0.33315 1.00000 1.00000
  Au1 Au 0.00001 0.00000 0.00000 1.00000
  I1 I 0.83420 0.00000 0.39889 1.00000
  I2 I 0.16580 0.00001 0.60111 1.00000
  I3 I 0.64016 0.00000 0.89361 1.00000
  I4 I 0.35984 1.00000 0.10639 1.00000
  I5 I 0.36060 0.64007 0.89386 1.00000
  I6 I 0.99934 0.64007 0.10615 1.00000
  I7 I 0.00066 0.35993 0.89385 1.00000
  I8 I 0.63941 0.35993 0.10614 1.00000
  I9 I 0.49912 0.33330 0.60108 1.00000
  I10 I 0.83242 0.66670 0.60108 1.00000
  I11 I 0.16758 0.33330 0.39892 1.00000
  I12 I 0.50088 0.66670 0.39892 1.00000
Get direct link