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Ni(AuI3)2

Alexandria ALEX

Alex-ID: agm005688940 · Space group: P2_1/c (#14)

Basic Information

Formula
Ni(AuI3)2
Alex-ID
agm005688940
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
759.71
ų
Cell a
7.3632
Å
Cell b
7.5127
Å
Cell c
14.4790
Å
α angle
90.00
°
β angle
108.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(AuI3)2
Ni
2.00 · 11.1%
Au
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.0456
eV/atom
Corrected total energy
-44.1001
eV
Raw total energy
-44.1001
eV

Electronic Structure

Indirect band gap
0.1521
eV
Direct band gap
0.1912
eV
DOS at Fermi level
18.8878
Total magnetisation
0.3666
μB

Additional Information

Prototype ID

AB2C6_639_spg14

Decomposition

AuI3 AuI NiI2

Computed at

2023-07-12 22:49:07.546078

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: agm005688940).

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 agm005688940
data_agm005688940
_cell_length_a     7.36316
_cell_length_b     7.51272
_cell_length_c     14.47904
_cell_angle_alpha  90.00000
_cell_angle_beta   108.46379
_cell_angle_gamma  90.00000
_cell_volume       759.71362
_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 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.99272 0.63205 0.83280 1.00000
  Au2 Au 0.50728 0.13205 0.66720 1.00000
  Au3 Au 0.49272 0.86795 0.33280 1.00000
  Au4 Au 0.00728 0.36795 0.16720 1.00000
  I1 I 0.15890 0.03735 0.22273 1.00000
  I2 I 0.16592 0.28688 0.55903 1.00000
  I3 I 0.20333 0.33299 0.91021 1.00000
  I4 I 0.29667 0.83299 0.58979 1.00000
  I5 I 0.33408 0.78688 0.94097 1.00000
  I6 I 0.34110 0.53735 0.27727 1.00000
  I7 I 0.84110 0.96265 0.77727 1.00000
  I8 I 0.83408 0.71312 0.44097 1.00000
  I9 I 0.79667 0.66701 0.08979 1.00000
  I10 I 0.70333 0.16701 0.41021 1.00000
  I11 I 0.66592 0.21312 0.05903 1.00000
  I12 I 0.65890 0.46265 0.72273 1.00000
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