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Hf12InHg5

Alexandria ALEX

Alex-ID: agm066540972 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hf12InHg5
Alex-ID
agm066540972
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
393.00
ų
Cell a
9.3741
Å
Cell b
9.3741
Å
Cell c
4.4729
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf12InHg5
Hf
12.00 · 66.7%
In
1.00 · 5.6%
Hg
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.1032
eV/atom
Corrected total energy
-125.8738
eV
Raw total energy
-125.8738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_95_spg65

Decomposition

Hf2In Hf2Hg

Computed at

2024-10-27 01:35:43.784125

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: agm066540972).

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 agm066540972
data_agm066540972
_cell_length_a     9.37411
_cell_length_b     9.37411
_cell_length_c     4.47286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.10760
_cell_volume       392.99980
_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
  Hf1 Hf 0.18231 0.81769 0.00000 1.00000
  Hf2 Hf 0.81769 0.18231 0.00000 1.00000
  Hf3 Hf 0.34279 0.65721 0.50000 1.00000
  Hf4 Hf 0.65721 0.34279 0.50000 1.00000
  Hf5 Hf 0.66463 0.01528 0.50000 1.00000
  Hf6 Hf 0.01528 0.66463 0.50000 1.00000
  Hf7 Hf 0.98472 0.33537 0.50000 1.00000
  Hf8 Hf 0.33537 0.98472 0.50000 1.00000
  Hf9 Hf 0.51076 0.83673 0.00000 1.00000
  Hf10 Hf 0.16327 0.48924 0.00000 1.00000
  Hf11 Hf 0.83673 0.51076 0.00000 1.00000
  Hf12 Hf 0.48924 0.16327 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.84400 0.84400 0.00000 1.00000
  Hg3 Hg 0.15600 0.15600 0.00000 1.00000
  Hg4 Hg 0.32395 0.32395 0.50000 1.00000
  Hg5 Hg 0.67605 0.67605 0.50000 1.00000
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