material

Bi2AuO5
ID:

mp-618309
DOI:

10.17188/1277944

Tags: Bismuth bismuth(IV) aurate

Material Details

Final Magnetic Moment
0.002 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
-1.258 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
10.24 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P4/ncc [130]
Hall
P 4ab 2n 1ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 82092 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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%)

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]
SiC (mp-8062) <1 0 0> <0 0 1> 0.000 76.7
Ni (mp-23) <1 0 0> <1 0 1> 0.004 184.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.005 76.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.010 76.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.012 218.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.014 306.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.016 218.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.019 72.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.027 218.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.030 218.4
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.031 205.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.032 76.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.033 306.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.035 257.4
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.040 277.1
ZnO (mp-2133) <1 0 0> <1 0 1> 0.043 277.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.051 153.4
AlN (mp-661) <1 0 0> <1 1 0> 0.053 218.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.053 218.4
Mg (mp-153) <1 0 1> <1 0 0> 0.053 205.9
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.054 218.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.054 76.7
BN (mp-984) <0 0 1> <1 0 0> 0.056 154.4
C (mp-48) <0 0 1> <1 1 0> 0.064 291.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.064 218.4
Ag (mp-124) <1 1 0> <1 1 0> 0.065 72.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.071 257.4
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.080 277.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.081 153.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.091 76.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.092 154.4
GaTe (mp-542812) <1 0 1> <1 1 0> 0.093 291.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.103 153.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.107 230.1
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.111 277.1
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.119 205.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.139 291.2
Au (mp-81) <1 1 0> <1 1 0> 0.139 72.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.166 306.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.167 257.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.175 230.1
Ag (mp-124) <1 0 0> <0 0 1> 0.182 153.4
TiO2 (mp-390) <1 0 1> <1 0 1> 0.184 277.1
GaN (mp-804) <1 0 1> <1 0 0> 0.230 205.9
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.237 153.4
BN (mp-984) <1 1 1> <1 0 1> 0.241 277.1
BN (mp-984) <1 0 0> <1 1 0> 0.250 291.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.268 257.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.290 205.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.295 154.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
162 70 70 0 0 0
70 241 99 0 0 0
70 99 241 0 0 0
0 0 0 54 0 0
0 0 0 0 37 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
7.5 -1.6 -1.6 0 0 0
-1.6 5.3 -1.7 0 0 0
-1.6 -1.7 5.3 0 0 0
0 0 0 18.7 0 0
0 0 0 0 27.1 0
0 0 0 0 0 27.1
Shear Modulus GV
52 GPa
Bulk Modulus KV
125 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
118 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaSnS3 (mp-866917) 0.7456 0.295 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: Bi Au O
Final Energy/Atom
-5.2932 eV
Corrected Energy
-183.4296 eV
-183.4296 eV = -169.3838 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 82092
Submitted by
User remarks:
  • Bismuth bismuth(IV) aurate

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)