material

Cs3AuO
ID:

mp-505212
DOI:

10.17188/1262378

Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-0.900 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
1.326 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

Band Structure

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

sign indicates spin ↑ ↓

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)
79.8 -19.6 -4 0 0 0
-19.6 79.8 -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 0 198.8
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
-135.07
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2LiGaF6 (mp-6654) 0.4845 0.000 4
RbVCl3 (mp-23319) 0.0909 0.000 3
Ba3BiN (mp-567666) 0.0810 0.000 3
Ba3SbN (mp-12814) 0.0837 0.000 3
BaMnO3 (mp-19156) 0.1805 0.008 3
CsVCl3 (mp-22977) 0.1455 0.000 3
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
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Au O
Final Energy/Atom
-2.9178 eV
Corrected Energy
-30.5821 eV
-30.5821 eV = -29.1775 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:
  • High pressure experimental phase
  • 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)