material

BaAu2
ID:

mp-30363
DOI:

10.17188/1204778

Tags: Gold barium (2/1) Barium gold (1/2)

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
Unknown
Formation Energy / Atom
-0.741 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
9.97 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
P6/mmm [191]
Hall
-P 6 2
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.001 144.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.002 62.5
GaN (mp-804) <0 0 1> <0 0 1> 0.005 62.5
TiO2 (mp-390) <0 0 1> <1 1 0> 0.006 72.1
Cu (mp-30) <1 1 1> <1 0 0> 0.007 270.7
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.007 216.4
MgO (mp-1265) <1 0 0> <1 1 0> 0.008 36.1
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.009 206.3
GaSe (mp-1943) <1 0 0> <1 0 0> 0.009 270.7
ZnO (mp-2133) <1 0 1> <1 1 0> 0.019 216.4
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.020 88.4
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.024 145.8
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.025 72.1
PbSe (mp-2201) <1 1 1> <1 0 0> 0.027 270.7
C (mp-48) <1 1 0> <1 0 0> 0.028 166.6
Mg (mp-153) <1 1 0> <1 1 1> 0.029 291.6
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.030 270.7
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.036 72.1
CdS (mp-672) <1 0 0> <1 1 0> 0.039 144.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.040 229.3
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.043 270.7
NaCl (mp-22862) <1 0 0> <1 1 0> 0.044 288.6
C (mp-66) <1 0 0> <0 0 1> 0.045 229.3
GaSb (mp-1156) <1 1 1> <1 0 0> 0.047 270.7
C (mp-48) <1 1 1> <1 0 0> 0.053 270.7
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.058 270.7
Al (mp-134) <1 1 0> <1 0 0> 0.061 208.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.062 83.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.065 208.3
C (mp-48) <0 0 1> <1 0 0> 0.066 20.8
CdSe (mp-2691) <1 1 1> <1 0 0> 0.066 270.7
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.072 270.7
LaF3 (mp-905) <1 1 0> <1 0 0> 0.074 187.4
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.075 83.3
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.075 144.3
MoS2 (mp-1434) <1 0 1> <1 0 1> 0.077 206.3
SiC (mp-11714) <1 1 1> <1 0 0> 0.078 166.6
Ni (mp-23) <1 1 0> <1 0 0> 0.081 104.1
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.081 312.4
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.081 354.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.083 312.4
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.085 229.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.086 270.7
KCl (mp-23193) <1 0 0> <1 0 1> 0.087 206.3
Cu (mp-30) <1 1 0> <1 0 0> 0.097 187.4
PbS (mp-21276) <1 1 0> <1 0 1> 0.099 206.3
AlN (mp-661) <1 1 1> <0 0 1> 0.102 312.7
KCl (mp-23193) <1 1 0> <1 0 0> 0.105 291.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.110 62.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.111 62.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
83 56 27 0 0 0
56 83 27 0 0 0
27 27 48 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
23.1 -13.9 -5.2 0 0 0
-13.9 23.1 -5.2 0 0 0
-5.2 -5.2 26.6 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 74.1
Shear Modulus GV
17 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
0.50
Poisson's Ratio
0.33

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrBe2 (mp-1252) 0.0867 0.036 2
LaCu2 (mp-2051) 0.0732 0.000 2
BaAg2 (mp-1241) 0.0862 0.000 2
YbGa2 (mp-13449) 0.0911 0.063 2
ScSi2 (mp-2841) 0.0998 0.185 2
EuAgSb (mp-22707) 0.0094 0.000 3
LaZnGa (mp-1018757) 0.0155 0.001 3
NdSbPd (mp-1018815) 0.0141 0.000 3
PrZnGa (mp-1018946) 0.0164 0.000 3
LaCuPb (mp-1018741) 0.0100 0.018 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
50
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Au
Final Energy/Atom
-3.5656 eV
Corrected Energy
-10.6969 eV
-10.6969 eV = -10.6969 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 58394
  • 181532
  • 260669
Submitted by

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)