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In9NiHg2

Alexandria ALEX

Alex-ID: agm102017253 · Space group: P1 (#1)

Basic Information

Formula
In9NiHg2
Alex-ID
agm102017253
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
314.37
ų
Cell a
3.2248
Å
Cell b
9.1718
Å
Cell c
11.6447
Å
α angle
112.56
°
β angle
98.45
°
γ angle
88.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In9NiHg2
In
9.00 · 75.0%
Ni
1.00 · 8.3%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
0.0603
eV/atom
Corrected total energy
-30.7086
eV
Raw total energy
-30.7086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

In3Ni2 In Hg

Computed at

2025-05-23 20:08:24

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: agm102017253).

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 agm102017253
data_agm102017253
_cell_length_a     3.22478
_cell_length_b     9.17177
_cell_length_c     11.64467
_cell_angle_alpha  112.55842
_cell_angle_beta   98.45153
_cell_angle_gamma  88.82216
_cell_volume       314.36629
_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
  In1 In 0.64545 0.99378 0.09211 1.00000
  In2 In 0.07961 0.47030 0.01762 1.00000
  In3 In 0.88873 0.47985 0.53233 1.00000
  In4 In 0.70090 0.39184 0.23725 1.00000
  In5 In 0.52623 0.14369 0.88463 1.00000
  In6 In 0.27368 0.14184 0.35243 1.00000
  In7 In 0.53439 0.64965 0.87142 1.00000
  In8 In 0.84432 0.97622 0.52239 1.00000
  In9 In 0.44004 0.80279 0.66881 1.00000
  Ni1 Ni 0.03871 0.89786 0.88132 1.00000
  Hg1 Hg 0.70140 0.75139 0.24532 1.00000
  Hg2 Hg 0.32655 0.30080 0.69436 1.00000
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