material

Be2Cu

ID:

mp-2031

DOI:

10.17188/1195435


Tags: Beryllium copper (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
-0.146 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
5.05 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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.006 215.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.012 143.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.012 35.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.013 50.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.013 62.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.018 152.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.020 62.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.020 62.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.021 322.7
MgO (mp-1265) <1 1 1> <1 0 0> 0.035 251.0
GaN (mp-804) <0 0 1> <1 1 1> 0.047 62.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.049 71.7
InP (mp-20351) <1 0 0> <1 0 0> 0.054 35.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.054 35.9
InP (mp-20351) <1 1 0> <1 1 0> 0.055 50.7
InP (mp-20351) <1 1 1> <1 1 1> 0.055 62.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.055 50.7
Mg (mp-153) <0 0 1> <1 1 1> 0.057 62.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.058 251.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.069 286.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.071 304.3
C (mp-48) <0 0 1> <1 0 0> 0.072 251.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.082 215.1
CdS (mp-672) <0 0 1> <1 1 1> 0.086 62.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.095 322.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.100 152.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.100 186.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.104 286.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.111 286.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.113 251.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.116 71.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.117 179.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.118 101.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.123 322.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.132 286.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.140 179.3
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.144 251.0
AlN (mp-661) <1 0 1> <1 1 0> 0.155 253.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.166 179.3
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.170 186.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.187 143.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.187 304.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.189 179.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.190 202.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.191 248.4
C (mp-66) <1 1 0> <1 1 0> 0.201 202.8
ZnO (mp-2133) <1 0 0> <1 1 1> 0.203 310.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.204 62.1
AlN (mp-661) <1 1 1> <1 1 0> 0.206 202.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.206 358.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
294 58 58 0 0 0
58 294 58 0 0 0
58 58 294 0 0 0
0 0 0 130 0 0
0 0 0 0 130 0
0 0 0 0 0 130
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.6 -0.6 0 0 0
-0.6 3.6 -0.6 0 0 0
-0.6 -0.6 3.6 0 0 0
0 0 0 7.7 0 0
0 0 0 0 7.7 0
0 0 0 0 0 7.7
Shear Modulus GV
126 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
125 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
125 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.15

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Be_sv Cu_pv
Final Energy/Atom
-3.9984 eV
Corrected Energy
-23.9904 eV
-23.9904 eV = -23.9904 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58701
  • 616247

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)