Navigation

HEAS Data Platform · Materials Science Database

CaU(HgS3)2

Alexandria ALEX

Alex-ID: agm004960079 · Space group: R-3 (#148)

Basic Information

Formula
CaU(HgS3)2
Alex-ID
agm004960079
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
259.35
ų
Cell a
6.8432
Å
Cell b
6.8437
Å
Cell c
7.5175
Å
α angle
62.92
°
β angle
62.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaU(HgS3)2
Ca
1.00 · 10.0%
U
1.00 · 10.0%
Hg
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-1.2070
eV/atom
Corrected total energy
-50.8471
eV
Raw total energy
-46.8663
eV

Electronic Structure

Indirect band gap
0.5724
eV
Direct band gap
0.5802
eV
DOS at Fermi level
-0.4123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_759_spg155

Decomposition

US3 CaS HgS

Computed at

2022-08-02 21:32:43.923741

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: agm004960079).

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 agm004960079
data_agm004960079
_cell_length_a     6.84318
_cell_length_b     6.84366
_cell_length_c     7.51748
_cell_angle_alpha  62.91876
_cell_angle_beta   62.91290
_cell_angle_gamma  59.99670
_cell_volume       259.35136
_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 0.81615 0.81621 0.55141 1.00000
  U1 U 0.31618 0.31616 0.05146 1.00000
  Hg1 Hg 0.57474 0.57456 0.27596 1.00000
  Hg2 Hg 0.05752 0.05780 0.82721 1.00000
  S1 S 0.54520 0.21616 0.29341 1.00000
  S2 S 0.21629 0.94511 0.29343 1.00000
  S3 S 0.94519 0.54498 0.29361 1.00000
  S4 S 0.41604 0.68728 0.80966 1.00000
  S5 S 0.68725 0.08707 0.80950 1.00000
  S6 S 0.08704 0.41628 0.80954 1.00000
Get direct link