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CaIn2Hg3

Alexandria ALEX

Alex-ID: agm034645127 · Space group: Cmmm (#65)

Basic Information

Formula
CaIn2Hg3
Alex-ID
agm034645127
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
154.77
ų
Cell a
4.8331
Å
Cell b
4.5852
Å
Cell c
7.4276
Å
α angle
90.00
°
β angle
109.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaIn2Hg3
Ca
1.00 · 16.7%
In
2.00 · 33.3%
Hg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.2023
eV/atom
Corrected total energy
-9.8377
eV
Raw total energy
-9.8377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
2.3659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

CaHg3 In

Computed at

2025-04-13 15:21:33

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: agm034645127).

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 agm034645127
data_agm034645127
_cell_length_a     4.83306
_cell_length_b     4.58523
_cell_length_c     7.42759
_cell_angle_alpha  90.00000
_cell_angle_beta   109.90452
_cell_angle_gamma  90.00000
_cell_volume       154.76743
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.32356 0.00000 0.65048 1.00000
  In2 In 0.67644 0.00000 0.34952 1.00000
  Hg1 Hg 0.83212 0.50000 0.67445 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.16788 0.50000 0.32555 1.00000
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