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CsGaHgHAu

Alexandria ALEX

Alex-ID: agm007109929 · Space group: Cm (#8)

Basic Information

Formula
CsGaHgHAu
Alex-ID
agm007109929
Elements
5
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
139.13
ų
Cell a
4.8492
Å
Cell b
4.8492
Å
Cell c
7.3824
Å
α angle
73.85
°
β angle
73.85
°
γ angle
57.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGaHgHAu
Cs
1.00 · 20.0%
Ga
1.00 · 20.0%
Hg
1.00 · 20.0%
H
1.00 · 20.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1859
eV/atom
Formation energy
-0.0990
eV/atom
Corrected total energy
-11.2587
eV
Raw total energy
-11.2587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
1.3628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_1798_spg1

Decomposition

Cs2Hg7 Cs(GaAu)4 CsGa2Au3 CsHg2 CsGaH4

Computed at

2024-05-29 09:12:00.722354

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: agm007109929).

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 agm007109929
data_agm007109929
_cell_length_a     4.84916
_cell_length_b     4.84916
_cell_length_c     7.38243
_cell_angle_alpha  73.85198
_cell_angle_beta   73.85198
_cell_angle_gamma  57.69432
_cell_volume       139.12989
_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 0.42385 0.42385 0.76598 1.00000
  Ga1 Ga 0.92762 0.92762 0.23133 1.00000
  Hg1 Hg 0.22229 0.22229 0.35942 1.00000
  H1 H 0.70934 0.70934 0.94961 1.00000
  Au1 Au 0.59885 0.59885 0.18536 1.00000
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