material

Be5Au

ID:

mp-1220

DOI:

10.17188/1188650


Tags: High pressure experimental phase Beryllium auride (5/1) Gold beryllium (1/5)

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
-0.083 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
7.01 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
Si (mp-149) <1 0 0> <1 0 0> 0.002 149.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.002 211.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.002 259.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 149.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.003 149.8
Ge (mp-32) <1 0 0> <1 0 0> 0.003 299.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.003 259.4
C (mp-48) <0 0 1> <1 1 1> 0.003 194.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.003 259.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.003 224.7
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.018 262.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.021 211.8
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.024 259.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.024 299.6
Mg (mp-153) <1 1 0> <1 1 0> 0.035 317.8
BN (mp-984) <0 0 1> <1 0 0> 0.037 262.1
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.037 194.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.041 259.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.045 64.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.047 259.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.048 299.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.051 262.1
Cu (mp-30) <1 1 0> <1 1 0> 0.058 317.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.060 317.8
GaN (mp-804) <1 1 0> <1 1 0> 0.061 317.8
Mg (mp-153) <1 1 1> <1 0 0> 0.061 149.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.064 64.9
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.065 187.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.076 194.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.077 158.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.078 149.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.080 194.6
Au (mp-81) <1 0 0> <1 0 0> 0.086 299.6
AlN (mp-661) <0 0 1> <1 0 0> 0.087 299.6
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.092 194.6
GaN (mp-804) <1 0 1> <1 1 0> 0.093 264.8
Ni (mp-23) <1 1 1> <1 1 1> 0.104 64.9
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.105 149.8
Ni (mp-23) <1 1 0> <1 1 0> 0.105 53.0
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.107 259.4
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.112 259.4
C (mp-66) <1 0 0> <1 1 0> 0.129 264.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.132 149.8
SiC (mp-11714) <1 0 0> <1 0 0> 0.139 187.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.141 194.6
Al (mp-134) <1 1 1> <1 1 1> 0.141 194.6
SiC (mp-8062) <1 1 1> <1 0 0> 0.147 262.1
SiC (mp-7631) <1 0 0> <1 0 0> 0.149 187.2
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.162 187.2
LaF3 (mp-905) <1 0 0> <1 1 1> 0.165 324.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
312 51 51 0 0 0
51 312 51 0 0 0
51 51 312 0 0 0
0 0 0 113 0 0
0 0 0 0 113 0
0 0 0 0 0 113
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.5 -0.5 0 0 0
-0.5 3.4 -0.5 0 0 0
-0.5 -0.5 3.4 0 0 0
0 0 0 8.8 0 0
0 0 0 0 8.8 0
0 0 0 0 0 8.8
Shear Modulus GV
120 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
120 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
120 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.16

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.00000 -0.00000 -0.00000 0.02136 -0.00000 -0.00000
-0.00000 0.00000 -0.00000 -0.00000 0.02136 -0.00000
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.02136
Piezoelectric Modulus ‖eijmax
0.02136 C/m2
Crystallographic Direction vmax
-0.71091
-0.01744
0.70307

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
15.23 -0.00 -0.00
-0.00 15.23 -0.00
-0.00 -0.00 15.23
Dielectric Tensor εij (total)
20.01 -0.00 -0.00
-0.00 20.01 -0.00
-0.00 -0.00 20.01
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.08
Polycrystalline dielectric constant εpoly
(total)
5.08
Refractive Index n
2.25
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoInCo4 (mp-1024962) 0.0000 0.041 3
ZrNi4Sn (mp-30807) 0.0000 0.034 3
UPt4Au (mp-1077347) 0.0000 0.000 3
EuInPt4 (mp-1077596) 0.0000 0.000 3
ErInPt4 (mp-1080382) 0.0000 0.071 3
UPt5 (mp-1072444) 0.0024 0.005 2
CaAu5 (mp-568920) 0.0025 0.000 2
UPt5 (mp-1077375) 0.0025 0.000 2
PaPt5 (mp-1077534) 0.0024 0.000 2
PuPt5 (mp-1080388) 0.0024 0.013 2
Co (mp-1072089) 0.0098 0.207 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: Be_sv Au
Final Energy/Atom
-3.7471 eV
Corrected Energy
-22.4827 eV
-22.4827 eV = -22.4827 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 611645
  • 58397
  • 150580
  • 611643
Submitted by
User remarks:
  • High pressure experimental phase
  • Gold beryllium (1/5)

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)