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Ca2InHg3

Alexandria ALEX

Alex-ID: agm017969604 · Space group: Cm (#8)

Basic Information

Formula
Ca2InHg3
Alex-ID
agm017969604
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
157.98
ų
Cell a
6.1980
Å
Cell b
6.1980
Å
Cell c
7.3459
Å
α angle
53.75
°
β angle
126.25
°
γ angle
132.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2InHg3
Ca
2.00 · 33.3%
In
1.00 · 16.7%
Hg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.4155
eV/atom
Corrected total energy
-10.3498
eV
Raw total energy
-10.3498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

Ca3Hg4 CaInHg CaHg3

Computed at

2025-04-15 04:17:45

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: agm017969604).

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 agm017969604
data_agm017969604
_cell_length_a     6.19799
_cell_length_b     6.19799
_cell_length_c     7.34590
_cell_angle_alpha  53.74756
_cell_angle_beta   126.25244
_cell_angle_gamma  132.89174
_cell_volume       157.97612
_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 0.51573 0.48427 0.76824 1.00000
  Ca2 Ca 0.48288 0.51712 0.23080 1.00000
  In1 In 0.16620 0.83380 0.64045 1.00000
  Hg1 Hg 0.83670 0.16330 0.35186 1.00000
  Hg2 Hg 0.83293 0.16707 0.82018 1.00000
  Hg3 Hg 0.16610 0.83390 0.18846 1.00000
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