Navigation

HEAS Data Platform · Materials Science Database

CsInHg4

Alexandria ALEX

Alex-ID: agm005772350 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CsInHg4
Alex-ID
agm005772350
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
415.51
ų
Cell a
5.3381
Å
Cell b
7.6482
Å
Cell c
10.5214
Å
α angle
90.00
°
β angle
104.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInHg4
Cs
2.00 · 16.7%
In
2.00 · 16.7%
Hg
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.0840
eV/atom
Corrected total energy
-11.1474
eV
Raw total energy
-11.1474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
4.3529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1863_spg36

Decomposition

Cs5Hg19 Hg In

Computed at

2023-07-28 13:52:11.620465

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: agm005772350).

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 agm005772350
data_agm005772350
_cell_length_a     5.33814
_cell_length_b     7.64819
_cell_length_c     10.52141
_cell_angle_alpha  90.00000
_cell_angle_beta   104.69541
_cell_angle_gamma  90.00000
_cell_volume       415.50701
_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 0.11258 0.25000 0.22516 1.00000
  Cs2 Cs 0.88742 0.75000 0.77484 1.00000
  In1 In 0.22624 0.75000 0.45249 1.00000
  In2 In 0.77376 0.25000 0.54751 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Hg3 Hg 0.68216 0.94664 0.36431 1.00000
  Hg4 Hg 0.31784 0.05336 0.63569 1.00000
  Hg5 Hg 0.31784 0.44664 0.63569 1.00000
  Hg6 Hg 0.68216 0.55336 0.36431 1.00000
  Hg7 Hg 0.07142 0.75000 0.14284 1.00000
  Hg8 Hg 0.92858 0.25000 0.85716 1.00000
Get direct link