material

BeNi

ID:

mp-1033

DOI:

10.17188/1186964


Tags: Beryllium nickel (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
-0.467 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
6.36 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
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]
SiC (mp-7631) <1 1 0> <1 0 0> -0.272 81.4
SiC (mp-11714) <1 1 0> <1 0 0> -0.265 54.3
SiC (mp-7631) <1 1 1> <1 0 0> -0.211 81.4
Cu (mp-30) <1 1 1> <1 0 0> -0.121 67.9
SiC (mp-11714) <1 1 1> <1 0 0> -0.101 54.3
GaSe (mp-1943) <0 0 1> <1 0 0> -0.095 101.8
GaSe (mp-1943) <1 1 0> <1 0 0> -0.088 237.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> -0.066 67.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> -0.050 108.6
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> -0.029 135.7
TiO2 (mp-2657) <1 1 0> <1 0 0> -0.016 237.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> -0.008 224.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> -0.001 61.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.000 35.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.000 35.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.001 88.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 76.8
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.002 217.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.003 88.2
TePb (mp-19717) <1 1 1> <1 1 1> 0.006 223.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.006 61.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.007 88.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.008 86.4
Mg (mp-153) <0 0 1> <1 1 1> 0.011 35.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.012 57.6
PbS (mp-21276) <1 1 1> <1 1 1> 0.012 188.1
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.013 211.1
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.016 134.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.023 230.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.023 211.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.025 61.1
Ni (mp-23) <1 0 0> <1 0 0> 0.026 61.1
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.026 101.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.026 149.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.028 27.1
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.031 142.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.031 86.4
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.033 76.8
WS2 (mp-224) <1 0 1> <1 1 0> 0.033 278.3
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.034 54.3
Si (mp-149) <1 1 1> <1 0 0> 0.034 101.8
MoS2 (mp-1434) <1 0 0> <1 1 1> 0.034 270.4
Te2W (mp-22693) <1 0 1> <1 1 0> 0.036 201.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.038 182.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.039 40.7
LaF3 (mp-905) <1 0 1> <1 1 0> 0.043 211.1
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.044 182.4
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.045 259.1
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.048 47.0
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.049 224.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
142 201 201 0 0 0
201 142 201 0 0 0
201 201 142 0 0 0
0 0 0 137 0 0
0 0 0 0 137 0
0 0 0 0 0 137
Compliance Tensor Sij (10-12Pa-1)
-10.5 6.2 6.2 0 0 0
6.2 -10.5 6.2 0 0 0
6.2 6.2 -10.5 0 0 0
0 0 0 7.3 0 0
0 0 0 0 7.3 0
0 0 0 0 0 7.3
Shear Modulus GV
70 GPa
Bulk Modulus KV
182 GPa
Shear Modulus GR
-111 GPa
Bulk Modulus KR
182 GPa
Shear Modulus GVRH
-20 GPa
Bulk Modulus KVRH
182 GPa
Elastic Anisotropy
-8.16
Poisson's Ratio
0.56

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Be_sv Ni_pv
Final Energy/Atom
-5.2209 eV
Corrected Energy
-10.4417 eV
-10.4417 eV = -10.4417 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 616363
  • 58726
  • 616367

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)