material

BeAu

ID:

mp-30365

DOI:

10.17188/1204780


Tags: Gold beryllium (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
Unknown
Formation Energy / Atom
-0.131 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
12.98 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic
  • 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]
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.001 154.6
C (mp-66) <1 1 1> <1 1 1> 0.003 154.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.005 94.7
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.005 115.9
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.008 200.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.008 94.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.008 115.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.012 290.1
GaN (mp-804) <0 0 1> <1 1 1> 0.014 115.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.014 111.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.015 126.2
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.016 154.6
Si (mp-149) <1 1 0> <1 1 0> 0.019 126.2
Si (mp-149) <1 1 1> <1 1 1> 0.019 154.6
InP (mp-20351) <1 0 0> <1 0 0> 0.024 178.5
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.026 193.2
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.026 252.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.029 284.0
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.031 315.5
PbSe (mp-2201) <1 1 1> <1 1 1> 0.032 270.5
Ni (mp-23) <1 0 0> <1 0 0> 0.034 111.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.038 284.0
Ge (mp-32) <1 1 0> <1 1 0> 0.039 94.7
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.040 126.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.040 38.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.041 38.6
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.052 267.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.056 252.4
GaSb (mp-1156) <1 1 1> <1 1 1> 0.060 270.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.060 178.5
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.061 193.2
BN (mp-984) <0 0 1> <1 1 1> 0.064 38.6
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.080 220.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.080 347.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.081 270.5
Ni (mp-23) <1 1 0> <1 1 0> 0.083 189.3
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.085 126.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.086 115.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.087 115.9
CdSe (mp-2691) <1 1 1> <1 1 1> 0.087 270.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.092 111.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.093 154.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.097 94.7
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.097 220.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.103 22.3
AlN (mp-661) <0 0 1> <1 1 0> 0.109 126.2
BN (mp-984) <1 0 0> <1 1 0> 0.124 347.1
BN (mp-984) <1 1 0> <1 1 1> 0.124 270.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.127 111.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.129 245.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
201 122 122 0 0 0
122 201 122 0 0 0
122 122 201 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
9.2 -3.5 -3.5 0 0 0
-3.5 9.2 -3.5 0 0 0
-3.5 -3.5 9.2 0 0 0
0 0 0 23.9 0 0
0 0 0 0 23.9 0
0 0 0 0 0 23.9
Shear Modulus GV
41 GPa
Bulk Modulus KV
148 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Be_sv Au
Final Energy/Atom
-3.6333 eV
Corrected Energy
-29.0663 eV
-29.0663 eV = -29.0663 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58396

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)