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In10Hg4Sb

Alexandria ALEX

Alex-ID: agm006009934 · Space group: P-1 (#2)

Basic Information

Formula
In10Hg4Sb
Alex-ID
agm006009934
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
413.44
ų
Cell a
4.3716
Å
Cell b
4.1712
Å
Cell c
27.9298
Å
α angle
123.18
°
β angle
97.28
°
γ angle
96.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In10Hg4Sb
In
10.00 · 66.7%
Hg
4.00 · 26.7%
Sb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
0.0602
eV/atom
Corrected total energy
-32.3595
eV
Raw total energy
-32.3595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_72_spg2

Decomposition

In Hg InSb

Computed at

2023-08-08 08:51:15.189238

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: agm006009934).

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 agm006009934
data_agm006009934
_cell_length_a     4.37159
_cell_length_b     4.17118
_cell_length_c     27.92975
_cell_angle_alpha  123.17945
_cell_angle_beta   97.27681
_cell_angle_gamma  96.00731
_cell_volume       413.43572
_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 0.64676 0.29720 0.33262 1.00000
  In2 In 0.03915 0.71409 0.13580 1.00000
  In3 In 0.48805 0.14751 0.93379 1.00000
  In4 In 0.89689 0.51959 0.73093 1.00000
  In5 In 0.27354 0.93201 0.53501 1.00000
  In6 In 0.51195 0.85249 0.06621 1.00000
  In7 In 0.96085 0.28591 0.86420 1.00000
  In8 In 0.35324 0.70280 0.66738 1.00000
  In9 In 0.72646 0.06799 0.46499 1.00000
  In10 In 0.10311 0.48041 0.26907 1.00000
  Hg1 Hg 0.43471 0.43024 0.80069 1.00000
  Hg2 Hg 0.81089 0.79039 0.59789 1.00000
  Hg3 Hg 0.18911 0.20961 0.40211 1.00000
  Hg4 Hg 0.56529 0.56976 0.19931 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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