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Ca4In3Hg

Alexandria ALEX

Alex-ID: agm017715652 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4In3Hg
Alex-ID
agm017715652
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
226.99
ų
Cell a
8.5685
Å
Cell b
8.5685
Å
Cell c
8.5685
Å
α angle
142.94
°
β angle
142.94
°
γ angle
53.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4In3Hg
Ca
4.00 · 50.0%
In
3.00 · 37.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.4718
eV/atom
Corrected total energy
-20.4528
eV
Raw total energy
-20.4528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Ca3In2Hg CaIn

Computed at

2024-10-03 05:14:02.647739

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: agm017715652).

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 agm017715652
data_agm017715652
_cell_length_a     8.56853
_cell_length_b     8.56853
_cell_length_c     8.56853
_cell_angle_alpha  142.94400
_cell_angle_beta   142.94400
_cell_angle_gamma  53.40934
_cell_volume       226.99327
_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 0.37778 0.87778 0.50000 1.00000
  Ca2 Ca 0.62222 0.12222 0.50000 1.00000
  Ca3 Ca 0.12222 0.62222 0.50000 1.00000
  Ca4 Ca 0.87778 0.37778 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.75098 0.75098 0.00000 1.00000
  In3 In 0.24902 0.24902 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
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