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Cs2In4Hg5

Alexandria ALEX

Alex-ID: agm005667528 · Space group: Fmmm (#69)

Basic Information

Formula
Cs2In4Hg5
Alex-ID
agm005667528
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
380.74
ų
Cell a
7.3132
Å
Cell b
6.8126
Å
Cell c
9.7675
Å
α angle
78.41
°
β angle
68.01
°
γ angle
57.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2In4Hg5
Cs
2.00 · 18.2%
In
4.00 · 36.4%
Hg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-0.0726
eV/atom
Corrected total energy
-15.3950
eV
Raw total energy
-15.3950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
4.2463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Cs2Hg7 CsHg2 In

Computed at

2023-06-21 16:37:06.415998

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: agm005667528).

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 agm005667528
data_agm005667528
_cell_length_a     7.31323
_cell_length_b     6.81256
_cell_length_c     9.76748
_cell_angle_alpha  78.40809
_cell_angle_beta   68.01484
_cell_angle_gamma  57.53760
_cell_volume       380.73590
_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
  Cs1 Cs 0.86617 0.00000 0.26766 1.00000
  Cs2 Cs 0.13383 0.00000 0.73234 1.00000
  In1 In 0.47922 0.30421 0.73736 1.00000
  In2 In 0.52078 0.69579 0.26264 1.00000
  In3 In 0.21657 0.30421 0.26264 1.00000
  In4 In 0.78343 0.69579 0.73736 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Hg4 Hg 0.25000 0.50000 0.50000 1.00000
  Hg5 Hg 0.75000 0.50000 0.50000 1.00000
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