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CaHg4S5

Alexandria ALEX

Alex-ID: agm003660120 · Space group: I4 (#79)

Basic Information

Formula
CaHg4S5
Alex-ID
agm003660120
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
237.56
ų
Cell a
6.5265
Å
Cell b
6.8591
Å
Cell c
6.8591
Å
α angle
76.92
°
β angle
61.59
°
γ angle
61.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHg4S5
Ca
1.00 · 10.0%
Hg
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1571
eV/atom
Formation energy
-0.6880
eV/atom
Corrected total energy
-30.9627
eV
Raw total energy
-27.6454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3090
eV
DOS at Fermi level
1.9334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

HgS CaS

Computed at

2022-04-08 04:21:41.047468

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: agm003660120).

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 agm003660120
data_agm003660120
_cell_length_a     6.52653
_cell_length_b     6.85911
_cell_length_c     6.85911
_cell_angle_alpha  76.91806
_cell_angle_beta   61.59138
_cell_angle_gamma  61.59138
_cell_volume       237.55567
_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 0.03400 0.00000 1.00000 1.00000
  Hg1 Hg 0.44932 0.40082 0.80549 1.00000
  Hg2 Hg 0.85014 0.80549 0.59918 1.00000
  Hg3 Hg 0.25481 0.19451 0.40082 1.00000
  Hg4 Hg 0.65563 0.59918 0.19451 1.00000
  S1 S 0.84023 0.42027 0.80054 1.00000
  S2 S 0.26050 0.80054 0.57973 1.00000
  S3 S 0.64077 0.19946 0.42027 1.00000
  S4 S 0.06105 0.57973 0.19946 1.00000
  S5 S 0.46385 1.00000 0.00000 1.00000
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