material

Be2Nb

ID:

mp-2028

DOI:

10.17188/1195410


Tags: Beryllium niobium (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
-0.190 eV

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

Energy Above Hull / Atom
0.018 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
5.27 g/cm3

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

Decomposes To
Nb + Be3Nb
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
  • 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]
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.000 296.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.006 296.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.006 296.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.006 296.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.006 222.2
BN (mp-984) <1 0 1> <1 1 1> 0.017 222.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.019 342.1
Cu (mp-30) <1 0 0> <1 0 0> 0.026 171.1
Cu (mp-30) <1 1 1> <1 1 1> 0.027 296.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.027 342.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.037 74.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.041 299.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.043 74.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.046 213.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.047 42.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.047 60.5
TePb (mp-19717) <1 1 1> <1 1 1> 0.047 74.1
Al (mp-134) <1 0 0> <1 0 0> 0.048 213.8
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.054 302.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.058 171.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.058 241.9
SiC (mp-8062) <1 1 1> <1 1 1> 0.059 296.3
SiC (mp-7631) <1 1 0> <1 1 0> 0.063 241.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.065 302.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.070 181.4
NaCl (mp-22862) <1 1 1> <1 1 1> 0.070 222.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.094 222.2
Ag (mp-124) <1 0 0> <1 0 0> 0.100 85.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.100 342.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.101 42.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.105 213.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.121 181.4
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.129 222.2
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.134 302.4
LaF3 (mp-905) <1 0 0> <1 0 0> 0.150 213.8
C (mp-66) <1 1 0> <1 0 0> 0.150 342.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.166 342.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.171 213.8
C (mp-66) <1 0 0> <1 0 0> 0.177 213.8
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.193 241.9
Au (mp-81) <1 0 0> <1 0 0> 0.206 85.5
Al (mp-134) <1 1 0> <1 1 0> 0.208 181.4
CdS (mp-672) <0 0 1> <1 1 1> 0.212 296.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.213 342.1
AlN (mp-661) <0 0 1> <1 1 0> 0.219 302.4
AlN (mp-661) <1 1 0> <1 1 0> 0.222 241.9
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.226 181.4
GaN (mp-804) <0 0 1> <1 1 0> 0.256 181.4
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.258 148.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.280 342.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
294 92 92 0 0 0
92 294 92 0 0 0
92 92 294 0 0 0
0 0 0 105 0 0
0 0 0 0 105 0
0 0 0 0 0 105
Compliance Tensor Sij (10-12Pa-1)
4 -0.9 -0.9 0 0 0
-0.9 4 -0.9 0 0 0
-0.9 -0.9 4 0 0 0
0 0 0 9.6 0 0
0 0 0 0 9.6 0
0 0 0 0 0 9.6
Shear Modulus GV
103 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
103 GPa
Bulk Modulus KR
159 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Be_sv Nb_pv
Final Energy/Atom
-6.0488 eV
Corrected Energy
-36.2931 eV
-36.2931 eV = -36.2931 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58721
  • 616354

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)