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Ca3(InHg)4

Alexandria ALEX

Alex-ID: agm005697173 · Space group: Immm (#71)

Basic Information

Formula
Ca3(InHg)4
Alex-ID
agm005697173
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
291.02
ų
Cell a
3.7401
Å
Cell b
5.0185
Å
Cell c
15.8157
Å
α angle
80.87
°
β angle
83.27
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(InHg)4
Ca
3.00 · 27.3%
In
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.3220
eV/atom
Corrected total energy
-22.0701
eV
Raw total energy
-22.0701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
4.0370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

CaInHg2 CaIn2

Computed at

2023-07-01 23:38:34.580707

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: agm005697173).

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 agm005697173
data_agm005697173
_cell_length_a     3.74013
_cell_length_b     5.01853
_cell_length_c     15.81565
_cell_angle_alpha  80.87068
_cell_angle_beta   83.26674
_cell_angle_gamma  90.05669
_cell_volume       291.01930
_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 0.13926 0.63971 0.72061 1.00000
  Ca2 Ca 0.86076 0.36031 0.27940 1.00000
  Ca3 Ca 0.00001 0.00001 1.00000 1.00000
  In1 In 0.58874 0.09113 0.81741 1.00000
  In2 In 0.26385 0.26404 0.47184 1.00000
  In3 In 0.73617 0.73599 0.52816 1.00000
  In4 In 0.41129 0.90890 0.18259 1.00000
  Hg1 Hg 0.54499 0.54658 0.90671 1.00000
  Hg2 Hg 0.45504 0.45344 0.09329 1.00000
  Hg3 Hg 0.31620 0.81705 0.36616 1.00000
  Hg4 Hg 0.68383 0.18298 0.63385 1.00000
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