material

BeCu

ID:

mp-2323

DOI:

10.17188/1199349


Tags: Beryllium copper (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
-0.097 eV

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

Energy Above Hull / Atom
0.012 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
6.20 g/cm3

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

Decomposes To
Be2Cu + Cu
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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 ↑ ↓

  • 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]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 65.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 92.0
CdSe (mp-2691) <1 1 1> <1 1 1> 0.001 200.3
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.002 87.6
ZnO (mp-2133) <0 0 1> <1 1 1> 0.002 37.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.002 14.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.003 36.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.004 209.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.004 36.1
Al (mp-134) <1 0 0> <1 0 0> 0.005 65.0
Al (mp-134) <1 1 0> <1 1 0> 0.006 92.0
GaSb (mp-1156) <1 1 1> <1 1 1> 0.007 200.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.007 65.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.008 92.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.008 87.6
SiC (mp-7631) <1 1 1> <1 1 0> 0.008 81.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.010 81.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.012 81.8
Cu (mp-30) <1 0 0> <1 0 0> 0.014 65.0
SiC (mp-7631) <1 0 1> <1 1 0> 0.015 143.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.017 61.3
PbSe (mp-2201) <1 1 1> <1 1 1> 0.020 200.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.024 112.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.027 72.3
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.031 200.3
GaN (mp-804) <1 1 0> <1 1 0> 0.036 173.7
GaSe (mp-1943) <0 0 1> <1 1 1> 0.039 12.5
Ag (mp-124) <1 1 0> <1 1 0> 0.039 194.2
InAs (mp-20305) <1 1 1> <1 1 1> 0.041 200.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.041 231.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.042 184.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.044 122.6
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.047 87.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.050 163.5
MgO (mp-1265) <1 1 0> <1 0 0> 0.051 180.7
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.052 224.0
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.052 137.3
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.053 153.3
MgO (mp-1265) <1 1 1> <1 0 0> 0.053 252.9
GaN (mp-804) <1 1 1> <1 0 0> 0.055 122.9
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.055 252.9
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.056 115.6
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.057 224.8
C (mp-66) <1 1 1> <1 1 1> 0.059 87.6
AlN (mp-661) <1 1 0> <1 1 0> 0.061 81.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.062 162.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.064 43.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.068 209.6
LiF (mp-1138) <1 1 1> <1 1 1> 0.069 87.6
SiC (mp-11714) <1 1 1> <1 1 0> 0.074 163.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 122 122 0 0 0
122 183 122 0 0 0
122 122 183 0 0 0
0 0 0 121 0 0
0 0 0 0 121 0
0 0 0 0 0 121
Compliance Tensor Sij (10-12Pa-1)
11.8 -4.7 -4.7 0 0 0
-4.7 11.8 -4.7 0 0 0
-4.7 -4.7 11.8 0 0 0
0 0 0 8.3 0 0
0 0 0 0 8.3 0
0 0 0 0 0 8.3
Shear Modulus GV
84 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
2.69
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Be_sv Cu_pv
Final Energy/Atom
-4.0116 eV
Corrected Energy
-8.0233 eV
-8.0233 eV = -8.0233 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 616241
  • 616242
  • 58700

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)