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Ni3Hg3IrO8

Alexandria ALEX

Alex-ID: agm004682575 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ni3Hg3IrO8
Alex-ID
agm004682575
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.71
ų
Cell a
6.2434
Å
Cell b
6.2568
Å
Cell c
8.7976
Å
α angle
128.40
°
β angle
90.00
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Hg3IrO8
Ni
3.00 · 20.0%
Hg
3.00 · 20.0%
Ir
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.7933
eV/atom
Corrected total energy
-78.8611
eV
Raw total energy
-66.7508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
3.9122
Total magnetisation
4.9600
μB

Additional Information

Prototype ID

AB3C3D8_40_spg12

Decomposition

NiIr3O8 NiHgO2 Hg

Computed at

2022-07-03 03:50:34.588563

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: agm004682575).

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 agm004682575
data_agm004682575
_cell_length_a     6.24341
_cell_length_b     6.25682
_cell_length_c     8.79758
_cell_angle_alpha  128.39790
_cell_angle_beta   90.00000
_cell_angle_gamma  119.92915
_cell_volume       207.70736
_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 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.23225 0.46451 0.33072 1.00000
  O2 O 0.76775 0.53549 0.66928 1.00000
  O3 O 0.74828 0.49656 0.33922 1.00000
  O4 O 0.25172 0.50344 0.66078 1.00000
  O5 O 0.73504 0.96077 0.33207 1.00000
  O6 O 0.26496 0.03923 0.66793 1.00000
  O7 O 0.22573 0.96077 0.33207 1.00000
  O8 O 0.77427 0.03923 0.66793 1.00000
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