Cs3AuO2
Alexandria ALEXAlex-ID: agm005289355 · Space group: P2_1/c (#14)
Basic Information
Formula
Cs3AuO2
Alex-ID
agm005289355
Elements
3
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,220.47
ų
Cell a
20.0574
Å
Cell b
10.3103
Å
Cell c
14.4128
Å
α angle
48.16
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3AuO2
Cs
36.00 · 50.0%
Au
12.00 · 16.7%
O
24.00 · 33.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2343
eV/atom
Corrected total energy
-278.0239
eV
Raw total energy
-261.1689
eV
Electronic Structure
Indirect band gap
1.7222
eV
Direct band gap
1.7222
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3_255_spg14
Decomposition
Cs3AuO2
Computed at
2023-04-16 16:32:24.679395
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: agm005289355).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005289355
data_agm005289355
_cell_length_a 20.05739
_cell_length_b 10.31028
_cell_length_c 14.41284
_cell_angle_alpha 48.15833
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2220.47338
_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 0.59557 0.78368 0.28339 1.00000
Cs2 Cs 0.06373 0.43479 0.36419 1.00000
Cs3 Cs 0.26852 0.59052 0.14063 1.00000
Cs4 Cs 0.41058 0.92006 0.07793 1.00000
Cs5 Cs 0.09557 0.21632 0.21661 1.00000
Cs6 Cs 0.58971 0.04555 0.42686 1.00000
Cs7 Cs 0.92685 0.25146 0.07421 1.00000
Cs8 Cs 0.08971 0.95445 0.07314 1.00000
Cs9 Cs 0.90443 0.78368 0.78339 1.00000
Cs10 Cs 0.91058 0.07994 0.42207 1.00000
Cs11 Cs 0.57315 0.25146 0.57421 1.00000
Cs12 Cs 0.56373 0.56521 0.13581 1.00000
Cs13 Cs 0.75463 0.65962 0.50640 1.00000
Cs14 Cs 0.75016 0.16132 0.21296 1.00000
Cs15 Cs 0.25016 0.83868 0.28704 1.00000
Cs16 Cs 0.74984 0.16132 0.71296 1.00000
Cs17 Cs 0.08942 0.92006 0.57793 1.00000
Cs18 Cs 0.42685 0.74854 0.42579 1.00000
Cs19 Cs 0.73148 0.40948 0.85937 1.00000
Cs20 Cs 0.24537 0.34038 0.49360 1.00000
Cs21 Cs 0.07315 0.74854 0.92579 1.00000
Cs22 Cs 0.24984 0.83868 0.78704 1.00000
Cs23 Cs 0.43627 0.43479 0.86419 1.00000
Cs24 Cs 0.58942 0.07994 0.92207 1.00000
Cs25 Cs 0.91396 0.74168 0.29439 1.00000
Cs26 Cs 0.41029 0.95445 0.57314 1.00000
Cs27 Cs 0.41396 0.25832 0.20561 1.00000
Cs28 Cs 0.76852 0.40948 0.35937 1.00000
Cs29 Cs 0.25463 0.34038 0.99360 1.00000
Cs30 Cs 0.74537 0.65962 0.00640 1.00000
Cs31 Cs 0.58604 0.74168 0.79439 1.00000
Cs32 Cs 0.93627 0.56521 0.63581 1.00000
Cs33 Cs 0.91029 0.04555 0.92686 1.00000
Cs34 Cs 0.40443 0.21632 0.71661 1.00000
Cs35 Cs 0.23148 0.59052 0.64063 1.00000
Cs36 Cs 0.08604 0.25832 0.70561 1.00000
Au1 Au 0.75121 0.90597 0.61202 1.00000
Au2 Au 0.57931 0.25108 0.08481 1.00000
Au3 Au 0.42039 0.44277 0.36089 1.00000
Au4 Au 0.57961 0.55723 0.63911 1.00000
Au5 Au 0.92069 0.25108 0.58481 1.00000
Au6 Au 0.24879 0.09403 0.38798 1.00000
Au7 Au 0.92039 0.55723 0.13911 1.00000
Au8 Au 0.74879 0.90597 0.11202 1.00000
Au9 Au 0.42069 0.74892 0.91519 1.00000
Au10 Au 0.07931 0.74892 0.41519 1.00000
Au11 Au 0.07961 0.44277 0.86089 1.00000
Au12 Au 0.25121 0.09403 0.88798 1.00000
O1 O 0.67629 0.74178 0.14141 1.00000
O2 O 0.84712 0.39436 0.17089 1.00000
O3 O 0.82371 0.74178 0.64141 1.00000
O4 O 0.32048 0.93024 0.41726 1.00000
O5 O 0.67952 0.06976 0.58274 1.00000
O6 O 0.99294 0.08055 0.62426 1.00000
O7 O 0.34712 0.60564 0.32911 1.00000
O8 O 0.65288 0.39436 0.67089 1.00000
O9 O 0.82048 0.06976 0.08274 1.00000
O10 O 0.49121 0.28042 0.38581 1.00000
O11 O 0.32371 0.25822 0.85859 1.00000
O12 O 0.00706 0.91945 0.37574 1.00000
O13 O 0.99121 0.71958 0.11419 1.00000
O14 O 0.15288 0.60564 0.82911 1.00000
O15 O 0.50879 0.71958 0.61419 1.00000
O16 O 0.17629 0.25822 0.35859 1.00000
O17 O 0.15089 0.57387 0.45987 1.00000
O18 O 0.50706 0.08055 0.12426 1.00000
O19 O 0.65089 0.42613 0.04013 1.00000
O20 O 0.00879 0.28042 0.88581 1.00000
O21 O 0.34911 0.57387 0.95987 1.00000
O22 O 0.49294 0.91945 0.87574 1.00000
O23 O 0.84911 0.42613 0.54013 1.00000
O24 O 0.17952 0.93024 0.91726 1.00000
