material

BaAuO2

ID:

mp-997009

DOI:

10.17188/1317127


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
-1.791 eV

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

Energy Above Hull / Atom
0.030 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
8.03 g/cm3

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

Decomposes To
Au + Ba9(AuO6)2 + Ba(AuO2)2
Band Gap
1.173 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Band Structure

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

sign indicates spin ↑ ↓

  • 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Mg (mp-153) <1 0 1> <1 1 0> 0.016 150.4
CsI (mp-614603) <1 0 0> <0 1 1> 0.025 247.3
SrTiO3 (mp-4651) <0 0 1> <0 1 1> 0.026 247.3
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.029 284.6
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.032 322.4
C (mp-48) <1 1 0> <1 1 0> 0.038 100.2
Ni (mp-23) <1 0 0> <0 1 1> 0.038 247.3
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.039 284.6
SrTiO3 (mp-4651) <1 1 0> <0 1 1> 0.042 247.3
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.043 234.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.044 325.3
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.046 322.4
GaN (mp-804) <0 0 1> <0 1 0> 0.055 293.1
BN (mp-984) <0 0 1> <1 0 0> 0.056 203.3
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.058 247.3
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.059 263.8
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.062 276.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.062 300.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.064 243.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.065 300.7
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.069 293.1
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.074 284.6
GaN (mp-804) <1 1 1> <0 1 1> 0.079 247.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.085 77.1
Cu (mp-30) <1 1 1> <0 1 1> 0.086 247.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.088 77.1
Cu (mp-30) <1 0 0> <1 0 1> 0.090 261.9
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.090 247.3
Au (mp-81) <1 1 1> <1 0 0> 0.096 122.0
SiC (mp-11714) <0 0 1> <0 1 0> 0.102 263.8
YAlO3 (mp-3792) <1 1 1> <0 1 1> 0.105 247.3
LiF (mp-1138) <1 0 0> <1 1 1> 0.106 184.2
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.110 231.2
GaN (mp-804) <1 1 0> <0 0 1> 0.114 231.2
C (mp-48) <1 0 0> <0 1 0> 0.115 58.6
GaN (mp-804) <1 0 1> <1 1 0> 0.115 150.4
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.115 146.5
PbS (mp-21276) <1 1 0> <0 0 1> 0.117 154.1
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.119 284.6
Ga2O3 (mp-886) <1 1 1> <1 1 0> 0.124 250.6
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.133 322.4
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.134 87.3
AlN (mp-661) <1 1 0> <1 1 1> 0.140 276.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.141 162.6
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.152 203.3
C (mp-66) <1 1 0> <1 1 0> 0.156 200.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.160 50.1
CaF2 (mp-2741) <1 0 0> <0 1 1> 0.161 247.3
Ag (mp-124) <1 1 1> <1 0 0> 0.162 122.0
Te2W (mp-22693) <0 1 1> <1 0 1> 0.164 174.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 53 58 0 -0 0
53 120 39 0 0 0
58 39 104 0 1 0
0 0 0 16 0 7
-0 0 1 0 32 0
0 0 0 7 0 22
Compliance Tensor Sij (10-12Pa-1)
10.9 -3.2 -4.9 0 0.2 0
-3.2 10.5 -2.1 0 -0.1 0
-4.9 -2.1 13.1 0 -0.3 0
0 0 0 73 0 -24.4
0.2 -0.1 -0.3 0 31.7 0
0 0 0 -24.4 0 53.5
Shear Modulus GV
28 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
1.08
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Au O
Final Energy/Atom
-5.2075 eV
Corrected Energy
-44.4688 eV
-44.4688 eV = -41.6596 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)