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Cs2AuO

Alexandria ALEX

Alex-ID: agm005494076 · Space group: I-42d (#122)

Basic Information

Formula
Cs2AuO
Alex-ID
agm005494076
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
343.78
ų
Cell a
7.6804
Å
Cell b
7.6804
Å
Cell c
7.6804
Å
α angle
113.61
°
β angle
113.61
°
γ angle
101.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AuO
Cs
4.00 · 50.0%
Au
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4432
eV/atom
Formation energy
-0.5686
eV/atom
Corrected total energy
-24.4457
eV
Raw total energy
-23.0411
eV

Electronic Structure

Indirect band gap
0.0206
eV
Direct band gap
0.0589
eV
DOS at Fermi level
14.6522
Total magnetisation
2.0492
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Cs7Au5O2 Cs3AuO2

Computed at

2023-03-21 03:12:06.682892

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: agm005494076).

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 agm005494076
data_agm005494076
_cell_length_a     7.68040
_cell_length_b     7.68040
_cell_length_c     7.68040
_cell_angle_alpha  113.60782
_cell_angle_beta   113.60782
_cell_angle_gamma  101.48152
_cell_volume       343.77743
_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 0.37500 0.79571 0.92071 1.00000
  Cs2 Cs 0.87500 0.45429 0.07929 1.00000
  Cs3 Cs 0.20429 0.12500 0.57929 1.00000
  Cs4 Cs 0.54571 0.62500 0.42071 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
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