material

BeAu2

ID:

mp-12761

DOI:

10.17188/1189170


Tags: Gold beryllium (2/1)

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
-0.139 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
15.14 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
  • 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]
Ag (mp-124) <1 0 0> <0 0 1> 0.002 17.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.002 43.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.003 43.2
GaP (mp-2490) <1 1 1> <1 0 0> 0.004 210.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.004 120.3
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.005 210.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.006 77.8
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.006 219.0
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.009 297.7
GaTe (mp-542812) <1 0 1> <0 0 1> 0.018 293.8
SiC (mp-11714) <1 1 1> <1 0 1> 0.019 219.0
Cu (mp-30) <1 1 1> <1 0 0> 0.019 90.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.020 77.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.021 112.3
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.021 216.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.023 233.3
AlN (mp-661) <1 0 1> <1 0 1> 0.028 125.1
InP (mp-20351) <1 1 0> <1 0 0> 0.029 150.3
C (mp-66) <1 1 0> <1 0 0> 0.029 90.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.030 250.6
SiC (mp-8062) <1 1 0> <1 0 0> 0.030 270.6
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.032 270.6
Au (mp-81) <1 0 0> <0 0 1> 0.034 17.3
PbSe (mp-2201) <1 1 1> <1 0 0> 0.034 270.6
InAs (mp-20305) <1 1 0> <1 0 0> 0.035 270.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.036 241.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.038 77.8
BN (mp-984) <1 1 0> <0 0 1> 0.038 233.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.039 150.3
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.042 212.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.043 210.5
GaN (mp-804) <1 0 0> <1 1 0> 0.054 85.0
GaN (mp-804) <1 1 1> <0 0 1> 0.056 276.5
GaSb (mp-1156) <1 1 1> <1 0 0> 0.061 270.6
CdSe (mp-2691) <1 1 0> <1 0 0> 0.065 270.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.071 77.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.081 311.1
BN (mp-984) <1 1 1> <1 0 0> 0.085 240.5
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.087 270.6
GaSb (mp-1156) <1 1 0> <1 0 0> 0.087 270.6
CdSe (mp-2691) <1 1 1> <1 0 0> 0.089 270.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.089 250.6
LaF3 (mp-905) <1 0 0> <0 0 1> 0.094 216.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.096 69.1
GaTe (mp-542812) <0 0 1> <0 0 1> 0.096 224.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.104 224.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.107 112.3
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.115 293.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.119 120.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.120 302.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
202 110 120 -0 0 0
110 202 120 0 0 0
120 120 145 0 0 0
-0 0 0 33 0 0
0 0 0 0 33 -0
0 0 0 0 -0 26
Compliance Tensor Sij (10-12Pa-1)
9.8 -1 -7.4 0 0 0
-1 9.8 -7.4 0 0 0
-7.4 -7.4 19.1 0 0 0
0 0 0 30.2 0 0
0 0 0 0 30.2 0
0 0 0 0 0 39
Shear Modulus GV
32 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
159
U Values
--
Pseudopotentials
VASP PAW: Be_sv Au
Final Energy/Atom
-3.5648 eV
Corrected Energy
-10.6945 eV
-10.6945 eV = -10.6945 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150581

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)