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CsH6Au

Alexandria ALEX

Alex-ID: agm071349754 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CsH6Au
Alex-ID
agm071349754
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
812.03
ų
Cell a
9.3295
Å
Cell b
9.3295
Å
Cell c
9.3295
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsH6Au
Cs
4.00 · 12.5%
H
24.00 · 75.0%
Au
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-0.1386
eV/atom
Corrected total energy
-98.7226
eV
Raw total energy
-98.7226
eV

Electronic Structure

Indirect band gap
3.1874
eV
Direct band gap
3.1874
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1362_spg212

Decomposition

CsH6Au

Computed at

2024-09-10 01:55:15.906779

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: agm071349754).

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 agm071349754
data_agm071349754
_cell_length_a     9.32946
_cell_length_b     9.32946
_cell_length_c     9.32946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       812.02589
_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 0.12500 0.12500 0.12500 1.00000
  Cs2 Cs 0.37500 0.87500 0.62500 1.00000
  Cs3 Cs 0.87500 0.62500 0.37500 1.00000
  Cs4 Cs 0.62500 0.37500 0.87500 1.00000
  H1 H 0.26838 0.65574 0.01847 1.00000
  H2 H 0.23162 0.34426 0.51847 1.00000
  H3 H 0.73162 0.15574 0.48153 1.00000
  H4 H 0.76838 0.84426 0.98153 1.00000
  H5 H 0.01847 0.26838 0.65574 1.00000
  H6 H 0.51847 0.23162 0.34426 1.00000
  H7 H 0.48153 0.73162 0.15574 1.00000
  H8 H 0.98153 0.76838 0.84426 1.00000
  H9 H 0.65574 0.01847 0.26838 1.00000
  H10 H 0.34426 0.51847 0.23162 1.00000
  H11 H 0.15574 0.48153 0.73162 1.00000
  H12 H 0.84426 0.98153 0.76838 1.00000
  H13 H 0.90574 0.01838 0.73153 1.00000
  H14 H 0.59426 0.98162 0.23153 1.00000
  H15 H 0.40574 0.48162 0.26847 1.00000
  H16 H 0.09426 0.51838 0.76847 1.00000
  H17 H 0.51838 0.76847 0.09426 1.00000
  H18 H 0.48162 0.26847 0.40574 1.00000
  H19 H 0.98162 0.23153 0.59426 1.00000
  H20 H 0.01838 0.73153 0.90574 1.00000
  H21 H 0.26847 0.40574 0.48162 1.00000
  H22 H 0.76847 0.09426 0.51838 1.00000
  H23 H 0.73153 0.90574 0.01838 1.00000
  H24 H 0.23153 0.59426 0.98162 1.00000
  Au1 Au 0.62500 0.62500 0.62500 1.00000
  Au2 Au 0.87500 0.37500 0.12500 1.00000
  Au3 Au 0.37500 0.12500 0.87500 1.00000
  Au4 Au 0.12500 0.87500 0.37500 1.00000
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