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Cd5In2Hg3Bi2

Alexandria ALEX

Alex-ID: agm004491504 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd5In2Hg3Bi2
Alex-ID
agm004491504
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
377.48
ų
Cell a
5.4300
Å
Cell b
5.4300
Å
Cell c
13.3660
Å
α angle
101.72
°
β angle
101.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5In2Hg3Bi2
Cd
5.00 · 41.7%
In
2.00 · 16.7%
Hg
3.00 · 25.0%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
0.1329
eV/atom
Corrected total energy
-17.4072
eV
Raw total energy
-17.4072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D5_16_spg139

Decomposition

Cd4In3 Cd Hg Bi

Computed at

2022-06-17 15:07:14.937934

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: agm004491504).

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 agm004491504
data_agm004491504
_cell_length_a     5.42997
_cell_length_b     5.42997
_cell_length_c     13.36599
_cell_angle_alpha  101.71984
_cell_angle_beta   101.71984
_cell_angle_gamma  90.00000
_cell_volume       377.48056
_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 0.68208 0.18208 0.36416 1.00000
  Cd2 Cd 0.31792 0.81792 0.63584 1.00000
  Cd3 Cd 0.18208 0.68208 0.36416 1.00000
  Cd4 Cd 0.81792 0.31792 0.63584 1.00000
  Cd5 Cd 0.50000 0.50000 0.00000 1.00000
  In1 In 0.75335 0.75335 0.50670 1.00000
  In2 In 0.24665 0.24665 0.49330 1.00000
  Hg1 Hg 0.11374 0.11374 0.22749 1.00000
  Hg2 Hg 0.88626 0.88626 0.77251 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.37666 0.37666 0.75332 1.00000
  Bi2 Bi 0.62334 0.62334 0.24668 1.00000
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