material

BaBiAu

ID:

mp-31140

DOI:

10.17188/1205454

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase Gold barium bismuthide (1/1/1)

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
-0.280 eV

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

Energy Above Hull / Atom
0.405 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
9.00 g/cm3

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

Decomposes To
Ba2Bi3 + BaAu2 + Bi
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
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%)

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]
AlN (mp-661) <0 0 1> <0 0 1> 257.7
AlN (mp-661) <1 0 0> <1 0 1> 247.0
AlN (mp-661) <1 1 0> <1 0 1> 296.4
CeO2 (mp-20194) <1 0 0> <1 0 1> 148.2
CeO2 (mp-20194) <1 1 0> <1 1 1> 301.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 200.4
GaAs (mp-2534) <1 1 0> <1 1 0> 139.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 343.6
GaN (mp-804) <0 0 1> <0 0 1> 114.5
SiO2 (mp-6930) <1 0 0> <1 1 1> 226.1
SiO2 (mp-6930) <1 1 1> <1 1 0> 209.2
KCl (mp-23193) <1 1 1> <0 0 1> 200.4
AlN (mp-661) <1 0 1> <1 0 0> 120.8
AlN (mp-661) <1 1 1> <1 0 1> 197.6
GaAs (mp-2534) <1 0 0> <1 0 1> 98.8
GaAs (mp-2534) <1 1 1> <1 1 0> 278.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 161.0
DyScO3 (mp-31120) <0 1 0> <1 1 1> 301.5
DyScO3 (mp-31120) <1 0 0> <0 0 1> 229.1
DyScO3 (mp-31120) <1 1 0> <1 0 1> 197.6
InAs (mp-20305) <1 0 0> <1 0 1> 148.2
InAs (mp-20305) <1 1 1> <0 0 1> 200.4
ZnSe (mp-1190) <1 0 0> <1 0 1> 98.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 139.4
BaF2 (mp-1029) <1 0 0> <1 0 1> 247.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 200.4
GaN (mp-804) <1 1 1> <1 0 1> 247.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 69.7
CdS (mp-672) <0 0 1> <0 0 1> 200.4
CdS (mp-672) <1 0 1> <1 0 0> 241.5
CdS (mp-672) <1 1 0> <1 0 0> 201.3
LiF (mp-1138) <1 0 0> <1 0 1> 49.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 85.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 143.2
KCl (mp-23193) <1 0 0> <1 0 1> 247.0
DyScO3 (mp-31120) <0 1 1> <1 1 0> 278.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 57.3
LiF (mp-1138) <1 1 0> <1 1 0> 69.7
Te2W (mp-22693) <0 0 1> <1 0 0> 201.3
Te2W (mp-22693) <1 0 0> <1 0 0> 281.8
InAs (mp-20305) <1 1 0> <1 1 0> 209.2
ZnSe (mp-1190) <1 1 1> <1 1 0> 278.9
KTaO3 (mp-3614) <1 0 0> <1 0 1> 49.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 28.6
CdS (mp-672) <1 0 0> <1 0 0> 120.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 343.6
Te2Mo (mp-602) <1 1 0> <1 0 0> 281.8
Ag (mp-124) <1 1 0> <1 0 0> 120.8
LiF (mp-1138) <1 1 1> <0 0 1> 28.6
Te2W (mp-22693) <0 1 1> <1 0 1> 296.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-197 302 13 0 0 0
302 -197 13 0 0 0
13 13 71 0 0 0
0 0 0 -4 0 0
0 0 0 0 -4 0
0 0 0 0 0 -250
Compliance Tensor Sij (10-12Pa-1)
4 6 -1.8 0 0 0
6 4 -1.8 0 0 0
-1.8 -1.8 14.8 0 0 0
0 0 0 -236.7 0 0
0 0 0 0 -236.7 0
0 0 0 0 0 -4
Shear Modulus GV
-95 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
-11 GPa
Bulk Modulus KR
37 GPa
Shear Modulus GVRH
-53 GPa
Bulk Modulus KVRH
37 GPa
Elastic Anisotropy
37.83
Poisson's Ratio
1.89

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
FeNiSn (mp-1025011) 0.0051 0.305 3
TiGaPd (mp-1025045) 0.0166 0.000 3
TiAlPt (mp-570713) 0.0065 0.000 3
UGaCu (mp-1077802) 0.0166 0.000 3
BaSbAu (mp-10769) 0.0141 0.606 3
Mn2Sn (mp-22514) 0.0091 0.164 2
Mn2Ge (mp-20473) 0.0142 0.079 2
Mn2Sb (mp-6912) 0.0233 0.232 2
InNi2 (mp-21092) 0.0139 0.107 2
Ce2In (mp-19733) 0.0233 0.009 2
Ti (mp-72) 0.1086 0.000 1
Li (mp-1063005) 0.2004 0.013 1
Hf (mp-1009460) 0.0980 0.042 1
Hg (mp-10861) 0.1746 0.003 1
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: Ba_sv Au Bi
Final Energy/Atom
-3.3118 eV
Corrected Energy
-19.8706 eV
-19.8706 eV = -19.8706 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106269
Submitted by
User remarks:
  • High pressure experimental phase
  • Gold barium bismuthide (1/1/1)

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)