material

Be2CuIr

ID:

mp-867273

DOI:

10.17188/1311941


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
-0.398 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
10.92 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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 1 1> <1 1 1> 0.001 209.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.002 30.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.002 42.8
GaP (mp-2490) <1 1 1> <1 1 1> 0.002 52.4
C (mp-66) <1 1 0> <1 1 0> 0.005 342.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.009 128.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.015 211.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.015 211.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.016 42.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.019 30.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.020 42.8
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.021 52.4
Au (mp-81) <1 1 1> <1 1 1> 0.027 209.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.028 209.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.033 332.9
Mg (mp-153) <0 0 1> <1 0 0> 0.035 211.9
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.035 211.9
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.042 256.8
C (mp-48) <0 0 1> <1 0 0> 0.043 211.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.046 151.3
Cu (mp-30) <1 1 1> <1 1 1> 0.050 157.3
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.051 209.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.052 128.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.063 90.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.067 151.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.073 256.8
Mg (mp-153) <1 1 1> <1 1 0> 0.076 299.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.083 151.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.083 60.5
Si (mp-149) <1 0 0> <1 0 0> 0.094 30.3
GaN (mp-804) <1 0 0> <1 0 0> 0.097 272.4
Al (mp-134) <1 1 0> <1 1 0> 0.100 256.8
Si (mp-149) <1 1 0> <1 1 0> 0.100 42.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.101 30.3
Si (mp-149) <1 1 1> <1 1 1> 0.102 52.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.103 242.1
C (mp-48) <1 0 0> <1 1 0> 0.105 171.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.108 42.8
CdS (mp-672) <1 0 1> <1 0 0> 0.110 363.2
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.110 52.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.131 171.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.131 151.3
KCl (mp-23193) <1 1 1> <1 1 1> 0.134 209.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.144 209.7
SiC (mp-7631) <1 0 1> <1 0 0> 0.146 242.1
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.149 151.3
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.160 151.3
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.161 272.4
C (mp-66) <1 1 1> <1 1 1> 0.162 157.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.167 151.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
245 161 161 0 0 -0
161 245 161 -0 -0 0
161 161 245 0 -0 -0
0 -0 0 108 0 0
0 -0 -0 0 108 0
-0 0 -0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
8.5 -3.4 -3.4 0 0 0
-3.4 8.5 -3.4 0 0 0
-3.4 -3.4 8.5 0 0 0
0 0 0 9.2 0 0
0 0 0 0 9.2 0
0 0 0 0 0 9.2
Shear Modulus GV
82 GPa
Bulk Modulus KV
189 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
189 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
189 GPa
Elastic Anisotropy
1.16
Poisson's Ratio
0.33

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 Ir
Final Energy/Atom
-5.5042 eV
Corrected Energy
-22.0169 eV
-22.0169 eV = -22.0169 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)