material

Be3Ni

ID:

mp-865168

DOI:

10.17188/1310466


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
-0.283 eV

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

Energy Above Hull / Atom
0.007 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
4.21 g/cm3

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

Decomposes To
Be3Ni
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al2O3 (mp-1143) <1 0 1> <0 0 1> -0.251 267.2
SiC (mp-11714) <0 0 1> <0 0 1> -0.187 49.5
SiC (mp-7631) <0 0 1> <0 0 1> -0.184 49.5
TePb (mp-19717) <1 1 1> <0 0 1> -0.182 148.4
SiC (mp-8062) <1 1 1> <0 0 1> -0.175 98.9
CdWO4 (mp-19387) <1 1 0> <0 0 1> -0.164 247.4
ZrO2 (mp-2858) <1 0 1> <0 0 1> -0.120 128.6
YVO4 (mp-19133) <1 0 0> <0 0 1> -0.098 138.5
LiAlO2 (mp-3427) <1 0 1> <0 0 1> -0.077 217.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> -0.022 188.0
NdGaO3 (mp-3196) <0 1 1> <0 0 1> -0.005 207.8
LiAlO2 (mp-3427) <1 0 0> <0 0 1> -0.004 98.9
LaF3 (mp-905) <0 0 1> <0 0 1> -0.000 316.6
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.000 138.5
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.002 128.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.003 39.6
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.006 158.3
AlN (mp-661) <1 0 0> <1 0 1> 0.008 47.3
CdS (mp-672) <1 0 0> <1 0 0> 0.009 85.9
Ni (mp-23) <1 0 0> <0 0 1> 0.013 49.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.017 107.4
Te2W (mp-22693) <0 0 1> <0 0 1> 0.021 158.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.022 158.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.024 118.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.026 316.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.027 128.6
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.035 207.8
AlN (mp-661) <1 1 1> <1 1 1> 0.036 255.6
C (mp-48) <1 1 1> <0 0 1> 0.044 267.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.053 89.1
Cu (mp-30) <1 1 1> <0 0 1> 0.054 158.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.063 128.6
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.065 212.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.067 79.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.068 178.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.069 89.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.073 257.3
Mg (mp-153) <1 0 0> <0 0 1> 0.074 49.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.075 193.3
SiC (mp-7631) <1 0 0> <1 0 1> 0.076 47.3
AlN (mp-661) <1 0 1> <1 0 1> 0.076 71.0
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.076 307.5
AlN (mp-661) <1 1 0> <0 0 1> 0.077 188.0
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.080 197.9
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.081 118.3
Mg (mp-153) <0 0 1> <0 0 1> 0.081 69.3
KCl (mp-23193) <1 1 0> <1 0 0> 0.082 171.9
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.084 118.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.085 89.1
Te2W (mp-22693) <1 0 1> <0 0 1> 0.091 98.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
136 240 87 0 0 0
240 136 87 -0 0 0
87 87 282 0 0 0
0 -0 0 151 0 0
0 0 0 0 151 0
0 0 0 0 0 186
Compliance Tensor Sij (10-12Pa-1)
-3.2 6.4 -1 0 0 0
6.4 -3.2 -1 0 0 0
-1 -1 4.1 0 0 0
0 0 0 6.6 0 0
0 0 0 0 6.6 0
0 0 0 0 0 5.4
Shear Modulus GV
107 GPa
Bulk Modulus KV
154 GPa
Shear Modulus GR
526 GPa
Bulk Modulus KR
154 GPa
Shear Modulus GVRH
317 GPa
Bulk Modulus KVRH
154 GPa
Elastic Anisotropy
-3.98
Poisson's Ratio
-0.11

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Be_sv Ni_pv
Final Energy/Atom
-4.5249 eV
Corrected Energy
-18.0997 eV
-18.0997 eV = -18.0997 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)