material

Cs3AuO
ID:

mp-505212
DOI:

10.17188/1262378

Tags: Tricesium auride oxide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.877 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.98 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.363 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 78365 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
CdS (mp-672) <0 0 1> <1 0 0> -0.004 291.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.000 291.0
GaN (mp-804) <0 0 1> <0 0 1> 0.000 170.4
C (mp-48) <0 0 1> <0 0 1> 0.000 227.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.001 227.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.002 227.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.003 227.2
BN (mp-984) <0 0 1> <0 0 1> 0.003 170.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.003 56.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.004 291.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.004 227.2
AlN (mp-661) <0 0 1> <0 0 1> 0.006 227.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.008 56.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.016 56.8
Ge (mp-32) <1 1 1> <0 0 1> 0.018 56.8
AlN (mp-661) <1 0 0> <0 0 1> 0.018 284.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.021 227.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.022 170.4
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.023 232.8
Au (mp-81) <1 1 0> <1 0 0> 0.027 291.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.027 284.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.030 340.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.030 291.0
C (mp-66) <1 1 0> <1 0 0> 0.031 232.8
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.033 340.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.034 284.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.034 227.2
Cu (mp-30) <1 1 0> <1 0 0> 0.035 291.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.038 227.2
CdS (mp-672) <1 0 1> <0 0 1> 0.039 227.2
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.041 162.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.042 232.8
Al (mp-134) <1 0 0> <1 0 0> 0.042 291.0
WS2 (mp-224) <1 0 1> <1 0 0> 0.048 232.8
WS2 (mp-224) <1 0 0> <0 0 1> 0.048 227.2
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.057 232.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.060 291.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.060 227.2
Cu (mp-30) <1 0 0> <1 0 0> 0.061 291.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.063 174.6
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.064 201.6
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.067 291.0
Si (mp-149) <1 1 0> <1 0 0> 0.069 291.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.069 174.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.072 232.8
BN (mp-984) <1 0 1> <0 0 1> 0.073 227.2
KCl (mp-23193) <1 0 0> <1 1 0> 0.075 201.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.076 227.2
SiC (mp-11714) <1 0 0> <1 0 1> 0.084 244.0
Al (mp-134) <1 1 0> <0 0 1> 0.089 284.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
13 3 2 0 0 0
3 13 2 0 0 0
2 2 25 0 0 0
0 0 0 -0 0 0
0 0 0 0 -0 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
79.9 -19.7 -4 0 0 0
-19.7 79.9 -4 0 0 0
-4 -4 40.1 0 0 0
0 0 0 -16477.6 0 0
0 0 0 0 -16477.6 0
0 0 0 0 0 199.1
Shear Modulus GV
4 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
-134.97
Poisson's Ratio
0.38

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.14 0.00 0.00
0.00 4.14 0.00
0.00 0.00 4.70
Dielectric Tensor εij (total)
11.50 0.00 0.00
0.00 11.50 0.00
0.00 0.00 24.83
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.32
Polycrystalline dielectric constant εpoly
(total)
15.94
Refractive Index n
2.08
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsVCl3 (mp-22977) 0.1148 0.000 3
RbVCl3 (mp-23319) 0.0689 0.000 3
Ba3SbN (mp-12814) 0.0861 0.000 3
Ba3BiN (mp-567666) 0.0633 0.000 3
CsMgCl3 (mp-23004) 0.1337 0.000 3
Cs2LiGaF6 (mp-6654) 0.4483 0.000 4
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Au O
Final Energy/Atom
-2.9179 eV
Corrected Energy
-30.5836 eV
-30.5836 eV = -29.1790 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 79088
  • 78365
Submitted by
User remarks:
  • Tricesium auride oxide

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)