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Ca3InHg4

Alexandria ALEX

Alex-ID: agm003562437 · Space group: Immm (#71)

Basic Information

Formula
Ca3InHg4
Alex-ID
agm003562437
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
232.35
ų
Cell a
3.9614
Å
Cell b
7.8321
Å
Cell c
8.6801
Å
α angle
116.82
°
β angle
103.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3InHg4
Ca
3.00 · 37.5%
In
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-0.3453
eV/atom
Corrected total energy
-12.9815
eV
Raw total energy
-12.9815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

Ca3Hg4 CaInHg CaHg3

Computed at

2022-04-01 10:18:03.218119

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: agm003562437).

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 agm003562437
data_agm003562437
_cell_length_a     3.96138
_cell_length_b     7.83213
_cell_length_c     8.68011
_cell_angle_alpha  116.81775
_cell_angle_beta   103.19038
_cell_angle_gamma  90.00000
_cell_volume       232.35498
_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 0.18443 0.18443 0.36886 1.00000
  Ca2 Ca 0.81557 0.81557 0.63114 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.36467 0.56228 0.72933 1.00000
  Hg2 Hg 0.63533 0.43772 0.27067 1.00000
  Hg3 Hg 0.63533 0.83295 0.27067 1.00000
  Hg4 Hg 0.36467 0.16705 0.72933 1.00000
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