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Cs5Hg3Sb

Alexandria ALEX

Alex-ID: agm072201718 · Space group: P6/mmm (#191)

Basic Information

Formula
Cs5Hg3Sb
Alex-ID
agm072201718
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
463.55
ų
Cell a
7.0423
Å
Cell b
7.0423
Å
Cell c
10.7929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Hg3Sb
Cs
5.00 · 55.6%
Hg
3.00 · 33.3%
Sb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1609
eV/atom
Formation energy
-0.1428
eV/atom
Corrected total energy
-10.7721
eV
Raw total energy
-10.7721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.6042
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

CsHg Cs4HgSb2 Cs3Sb

Computed at

2024-09-24 19:14:31.543677

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: agm072201718).

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 agm072201718
data_agm072201718
_cell_length_a     7.04228
_cell_length_b     7.04228
_cell_length_c     10.79288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       463.54734
_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 0.00000 0.00000 0.50000 1.00000
  Cs2 Cs 0.66667 0.33333 0.81779 1.00000
  Cs3 Cs 0.33333 0.66667 0.18221 1.00000
  Cs4 Cs 0.33333 0.66667 0.81779 1.00000
  Cs5 Cs 0.66667 0.33333 0.18221 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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