material

CsAuO2

ID:

mp-997024

DOI:

10.17188/1317142


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
-1.154 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
5.78 g/cm3

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

Decomposes To
Stable
Band Gap
1.473 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <1 0 1> <0 0 1> 135.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 253.5
C (mp-48) <0 0 1> <0 1 0> 131.8
TiO2 (mp-390) <0 0 1> <0 0 1> 202.6
BN (mp-984) <1 0 1> <0 0 1> 202.6
LiF (mp-1138) <1 1 0> <0 1 0> 164.7
NaCl (mp-22862) <1 1 1> <0 1 1> 225.4
SiC (mp-8062) <1 1 1> <0 1 1> 300.5
SiC (mp-11714) <0 0 1> <0 1 0> 32.9
MgF2 (mp-1249) <1 1 0> <0 1 0> 164.7
AlN (mp-661) <0 0 1> <0 0 1> 67.5
SiC (mp-7631) <0 0 1> <0 1 0> 32.9
MgF2 (mp-1249) <1 0 0> <0 1 0> 230.6
TePb (mp-19717) <1 1 1> <0 1 0> 296.5
C (mp-48) <1 0 0> <0 1 0> 362.3
ZnSe (mp-1190) <1 1 1> <0 1 1> 225.4
MoS2 (mp-1434) <0 0 1> <0 1 0> 362.3
WS2 (mp-224) <0 0 1> <0 1 0> 362.3
Mg (mp-153) <0 0 1> <0 1 0> 362.3
NaCl (mp-22862) <1 1 0> <0 1 0> 230.6
WS2 (mp-224) <1 0 0> <0 1 1> 225.4
Mg (mp-153) <1 0 0> <0 0 1> 67.5
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 164.7
C (mp-48) <1 0 1> <0 0 1> 202.6
MoSe2 (mp-1634) <1 1 0> <0 1 0> 263.5
GaAs (mp-2534) <1 1 1> <0 1 1> 225.4
Cu (mp-30) <1 0 0> <0 0 1> 270.1
GaN (mp-804) <1 0 1> <0 1 0> 131.8
ZnO (mp-2133) <1 1 0> <0 1 1> 150.3
ZrO2 (mp-2858) <0 1 0> <0 1 0> 164.7
TbScO3 (mp-31119) <1 0 0> <0 1 0> 230.6
ZnSe (mp-1190) <1 1 0> <0 1 0> 230.6
ZnTe (mp-2176) <1 1 0> <0 1 0> 164.7
InAs (mp-20305) <1 1 0> <0 1 0> 164.7
C (mp-66) <1 1 0> <0 1 0> 164.7
LiNbO3 (mp-3731) <1 0 0> <0 1 1> 75.1
Ni (mp-23) <1 0 0> <0 1 0> 263.5
DyScO3 (mp-31120) <1 0 0> <0 1 0> 230.6
DyScO3 (mp-31120) <0 1 1> <0 1 0> 263.5
YAlO3 (mp-3792) <1 1 1> <1 1 0> 253.5
GdScO3 (mp-5690) <1 0 0> <0 1 0> 230.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 233.5
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 164.7
Ge (mp-32) <1 1 1> <0 1 1> 225.4
GaN (mp-804) <1 1 1> <0 1 1> 150.3
BN (mp-984) <1 0 0> <0 1 0> 329.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 77.8
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 131.8
LaF3 (mp-905) <1 1 1> <0 0 1> 202.6
GaAs (mp-2534) <1 1 0> <0 1 0> 230.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
131 20 10 0 0 0
20 46 18 0 0 0
10 18 19 0 0 0
0 0 0 7 0 0
0 0 0 0 4 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
8.3 -3 -1.6 0 0 0
-3 35.3 -31.8 0 0 0
-1.6 -31.8 83 0 0 0
0 0 0 153.2 0 0
0 0 0 0 234.5 0
0 0 0 0 0 126.3
Shear Modulus GV
14 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
5.67
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2Na2IrO4 (mp-559878) 0.7398 0.000 4
KAuO2 (mp-997002) 0.3781 0.000 3
RbAgO2 (mp-997052) 0.2681 0.000 3
RbAuO2 (mp-7472) 0.1946 0.000 3
RbCuO2 (mp-7467) 0.2971 0.000 3
KCuO2 (mp-3982) 0.2815 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
-4.3040 eV
Corrected Energy
-37.2410 eV
-37.2410 eV = -34.4319 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)