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Cs4HgHAu2

Alexandria ALEX

Alex-ID: agm004869965 · Space group: Imma (#74)

Basic Information

Formula
Cs4HgHAu2
Alex-ID
agm004869965
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
766.78
ų
Cell a
10.2609
Å
Cell b
10.2609
Å
Cell c
10.0390
Å
α angle
119.25
°
β angle
119.25
°
γ angle
89.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4HgHAu2
Cs
8.00 · 50.0%
Hg
2.00 · 12.5%
H
2.00 · 12.5%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.1903
eV/atom
Corrected total energy
-30.2072
eV
Raw total energy
-30.2072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.3244
Total magnetisation
0.0116
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Cs2HgAu Cs5Au4 CsH CsH2Au

Computed at

2023-01-22 00:18:36.017688

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: agm004869965).

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 agm004869965
data_agm004869965
_cell_length_a     10.26092
_cell_length_b     10.26090
_cell_length_c     10.03898
_cell_angle_alpha  119.25179
_cell_angle_beta   119.25186
_cell_angle_gamma  89.53199
_cell_volume       766.77694
_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 0.25005 0.78700 0.01867 1.00000
  Cs2 Cs 0.71299 0.24996 0.48133 1.00000
  Cs3 Cs 0.28701 0.75005 0.51867 1.00000
  Cs4 Cs 0.74996 0.21299 0.98133 1.00000
  Cs5 Cs 0.74441 0.75744 0.98859 1.00000
  Cs6 Cs 0.74256 0.75559 0.51141 1.00000
  Cs7 Cs 0.25744 0.24441 0.48859 1.00000
  Cs8 Cs 0.25559 0.24256 0.01141 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.99999 0.50000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 1.00000 1.00000 1.00000 1.00000
  Au1 Au 0.50000 0.00000 1.00000 1.00000
  Au2 Au 0.50000 1.00000 0.50000 1.00000
  Au3 Au 1.00000 0.00000 0.50000 1.00000
  Au4 Au 0.50000 0.50000 0.00000 1.00000
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