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CaInHgI6

Alexandria ALEX

Alex-ID: agm005100199 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CaInHgI6
Alex-ID
agm005100199
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
376.73
ų
Cell a
7.7472
Å
Cell b
7.7462
Å
Cell c
7.2519
Å
α angle
89.96
°
β angle
90.06
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaInHgI6
Ca
1.00 · 11.1%
In
1.00 · 11.1%
Hg
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-0.7047
eV/atom
Corrected total energy
-20.7753
eV
Raw total energy
-20.7753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Ca(InI4)2 CaI2 HgI

Computed at

2022-08-12 11:28:57.643875

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: agm005100199).

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 agm005100199
data_agm005100199
_cell_length_a     7.74720
_cell_length_b     7.74619
_cell_length_c     7.25192
_cell_angle_alpha  89.95919
_cell_angle_beta   90.06415
_cell_angle_gamma  59.95640
_cell_volume       376.72555
_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
  Ca1 Ca 0.66664 0.66666 0.49996 1.00000
  In1 In 0.33320 0.33316 0.49985 1.00000
  Hg1 Hg 0.00003 0.00008 0.99875 1.00000
  I1 I 0.01630 0.34067 0.26028 1.00000
  I2 I 0.34134 0.01635 0.74012 1.00000
  I3 I 0.64267 0.34060 0.74005 1.00000
  I4 I 0.01698 0.64226 0.73983 1.00000
  I5 I 0.33983 0.64333 0.26046 1.00000
  I6 I 0.64279 0.01694 0.26060 1.00000
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