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HEAS Data Platform · Materials Science Database

NiAgIrCl6

Alexandria ALEX

Alex-ID: agm005102432 · Space group: P4_2nm (#102)

Basic Information

Formula
NiAgIrCl6
Alex-ID
agm005102432
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
387.48
ų
Cell a
5.8790
Å
Cell b
5.8790
Å
Cell c
11.2109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiAgIrCl6
Ni
2.00 · 11.1%
Ag
2.00 · 11.1%
Ir
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-0.7915
eV/atom
Corrected total energy
-64.2855
eV
Raw total energy
-64.2855
eV

Electronic Structure

Indirect band gap
0.0576
eV
Direct band gap
0.0898
eV
DOS at Fermi level
15.0538
Total magnetisation
4.0038
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

AgCl NiCl2 IrCl3

Computed at

2022-08-06 13:43:07.804698

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: agm005102432).

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 agm005102432
data_agm005102432
_cell_length_a     5.87903
_cell_length_b     5.87903
_cell_length_c     11.21086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00012
_cell_volume       387.48143
_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 0.16626 1.00000
  Ni2 Ni 0.00000 0.00000 0.66627 1.00000
  Ag1 Ag 0.50000 0.50000 0.49594 1.00000
  Ag2 Ag 0.00000 0.00000 0.99594 1.00000
  Ir1 Ir 0.50000 0.50000 0.83345 1.00000
  Ir2 Ir 0.00000 0.00000 0.33345 1.00000
  Cl1 Cl 0.17941 0.82059 0.49764 1.00000
  Cl2 Cl 0.82059 0.17941 0.49764 1.00000
  Cl3 Cl 0.32059 0.32059 0.99764 1.00000
  Cl4 Cl 0.67941 0.67941 0.99764 1.00000
  Cl5 Cl 0.19928 0.80072 0.17914 1.00000
  Cl6 Cl 0.80072 0.19928 0.17914 1.00000
  Cl7 Cl 0.30072 0.30072 0.67915 1.00000
  Cl8 Cl 0.69928 0.69928 0.67915 1.00000
  Cl9 Cl 0.78728 0.21272 0.82539 1.00000
  Cl10 Cl 0.21272 0.78728 0.82539 1.00000
  Cl11 Cl 0.71272 0.71272 0.32539 1.00000
  Cl12 Cl 0.28728 0.28728 0.32539 1.00000
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