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Hf4In3Hg2

Alexandria ALEX

Alex-ID: agm005651950 · Space group: C2/m (#12)

Basic Information

Formula
Hf4In3Hg2
Alex-ID
agm005651950
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.49
ų
Cell a
3.1948
Å
Cell b
7.0610
Å
Cell c
10.4937
Å
α angle
61.03
°
β angle
81.24
°
γ angle
76.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4In3Hg2
Hf
4.00 · 44.4%
In
3.00 · 33.3%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-48.6757
eV
Raw total energy
-48.6757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_687_spg12

Decomposition

Hf2In Hf2In5 Hg

Computed at

2023-06-27 05:54:47.007050

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: agm005651950).

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 agm005651950
data_agm005651950
_cell_length_a     3.19484
_cell_length_b     7.06100
_cell_length_c     10.49366
_cell_angle_alpha  61.03241
_cell_angle_beta   81.24399
_cell_angle_gamma  76.92470
_cell_volume       201.48565
_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 0.66841 0.55332 0.10985 1.00000
  Hf2 Hf 0.99018 0.34176 0.67789 1.00000
  Hf3 Hf 0.00982 0.65824 0.32211 1.00000
  Hf4 Hf 0.33159 0.44668 0.89015 1.00000
  In1 In 0.34373 0.76911 0.54344 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.65627 0.23089 0.45656 1.00000
  Hg1 Hg 0.32961 0.11497 0.22580 1.00000
  Hg2 Hg 0.67039 0.88503 0.77420 1.00000
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