CdHg6(Sb2I3)2

Alexandria ALEX

Alex-ID: agm005247175 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

CdHg6(Sb2I3)2

Alex-ID

agm005247175

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

2,594.66

Å³

Cell a

13.7382

Cell b

13.7382

Cell c

13.7544

α angle

89.28

β angle

89.28

γ angle

91.52

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CdHg6(Sb2I3)2

4.00 · 5.9%

24.00 · 35.3%

16.00 · 23.5%

24.00 · 35.3%

Energy & Stability

Energy above hull

0.0011

eV/atom

Formation energy

-0.2100

eV/atom

Corrected total energy

-129.7964

Raw total energy

-129.7964

Electronic Structure

Indirect band gap

0.9289

Direct band gap

0.9558

DOS at Fermi level

-0.2136

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6D6_3_spg15

Decomposition

CdI2 Sb Hg SbI3

Computed at

2023-01-01 22:41:51.381680

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: agm005247175).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005247175
data_agm005247175
_cell_length_a     13.73823
_cell_length_b     13.73823
_cell_length_c     13.75443
_cell_angle_alpha  89.28254
_cell_angle_beta   89.28254
_cell_angle_gamma  91.52338
_cell_volume       2594.65900
_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
  Cd1 Cd 0.72213 0.76736 0.32710 1.00000
  Cd2 Cd 0.27787 0.23264 0.67290 1.00000
  Cd3 Cd 0.76736 0.72213 0.82710 1.00000
  Cd4 Cd 0.23264 0.27787 0.17290 1.00000
  Hg1 Hg 0.74493 0.03146 0.50656 1.00000
  Hg2 Hg 0.51349 0.25334 0.46500 1.00000
  Hg3 Hg 0.50931 0.99872 0.25018 1.00000
  Hg4 Hg 0.25507 0.96854 0.49344 1.00000
  Hg5 Hg 0.48651 0.74666 0.53500 1.00000
  Hg6 Hg 0.49069 0.00128 0.74982 1.00000
  Hg7 Hg 0.25334 0.51349 0.96500 1.00000
  Hg8 Hg 0.99872 0.50931 0.75018 1.00000
  Hg9 Hg 0.03146 0.74493 0.00656 1.00000
  Hg10 Hg 0.74666 0.48651 0.03500 1.00000
  Hg11 Hg 0.00128 0.49069 0.24982 1.00000
  Hg12 Hg 0.96854 0.25507 0.99344 1.00000
  Hg13 Hg 0.95820 0.04180 0.75000 1.00000
  Hg14 Hg 0.24910 0.48534 0.47259 1.00000
  Hg15 Hg 0.51466 0.75090 0.02741 1.00000
  Hg16 Hg 0.04180 0.95820 0.25000 1.00000
  Hg17 Hg 0.75090 0.51466 0.52741 1.00000
  Hg18 Hg 0.48534 0.24910 0.97259 1.00000
  Hg19 Hg 0.99221 0.25523 0.50173 1.00000
  Hg20 Hg 0.49922 0.50078 0.25000 1.00000
  Hg21 Hg 0.74477 0.00779 0.99827 1.00000
  Hg22 Hg 0.00779 0.74477 0.49827 1.00000
  Hg23 Hg 0.50078 0.49922 0.75000 1.00000
  Hg24 Hg 0.25523 0.99221 0.00173 1.00000
  Sb1 Sb 0.55965 0.05968 0.43649 1.00000
  Sb2 Sb 0.44035 0.94032 0.56351 1.00000
  Sb3 Sb 0.05968 0.55965 0.93649 1.00000
  Sb4 Sb 0.94032 0.44035 0.06351 1.00000
  Sb5 Sb 0.93894 0.06560 0.55109 1.00000
  Sb6 Sb 0.44462 0.44009 0.43609 1.00000
  Sb7 Sb 0.56193 0.94687 0.06176 1.00000
  Sb8 Sb 0.06106 0.93440 0.44891 1.00000
  Sb9 Sb 0.55538 0.55991 0.56391 1.00000
  Sb10 Sb 0.43807 0.05313 0.93824 1.00000
  Sb11 Sb 0.44009 0.44462 0.93609 1.00000
  Sb12 Sb 0.94687 0.56193 0.56176 1.00000
  Sb13 Sb 0.06560 0.93894 0.05109 1.00000
  Sb14 Sb 0.55991 0.55538 0.06391 1.00000
  Sb15 Sb 0.05313 0.43807 0.43824 1.00000
  Sb16 Sb 0.93440 0.06106 0.94891 1.00000
  I1 I 0.79852 0.94699 0.25421 1.00000
  I2 I 0.74693 0.30389 0.47945 1.00000
  I3 I 0.43166 0.23941 0.20333 1.00000
  I4 I 0.20148 0.05301 0.74579 1.00000
  I5 I 0.25307 0.69611 0.52055 1.00000
  I6 I 0.56834 0.76059 0.79667 1.00000
  I7 I 0.30389 0.74693 0.97945 1.00000
  I8 I 0.23941 0.43166 0.70333 1.00000
  I9 I 0.94699 0.79852 0.75421 1.00000
  I10 I 0.69611 0.25307 0.02055 1.00000
  I11 I 0.76059 0.56834 0.29667 1.00000
  I12 I 0.05301 0.20148 0.24579 1.00000
  I13 I 0.74814 0.79886 0.52990 1.00000
  I14 I 0.48518 0.24578 0.69972 1.00000
  I15 I 0.29427 0.95987 0.25305 1.00000
  I16 I 0.25186 0.20114 0.47010 1.00000
  I17 I 0.51482 0.75422 0.30028 1.00000
  I18 I 0.70573 0.04013 0.74695 1.00000
  I19 I 0.24578 0.48518 0.19972 1.00000
  I20 I 0.95987 0.29427 0.75305 1.00000
  I21 I 0.79886 0.74814 0.02990 1.00000
  I22 I 0.75422 0.51482 0.80028 1.00000
  I23 I 0.04013 0.70573 0.24695 1.00000
  I24 I 0.20114 0.25186 0.97010 1.00000

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