material

Be3Nb

ID:

mp-11273

DOI:

10.17188/1187695


Tags: Beryllium niobium (3/1)

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
-0.234 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
4.71 g/cm3

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

Decomposes To
Stable
Band Gap
0.064 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
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]
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.001 288.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.003 126.4
CdS (mp-672) <1 0 0> <1 0 0> 0.006 288.7
Mg (mp-153) <1 0 1> <0 0 1> 0.017 379.2
C (mp-48) <0 0 1> <0 0 1> 0.020 162.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.027 343.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.031 126.4
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.042 343.1
AlN (mp-661) <0 0 1> <0 0 1> 0.051 162.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.058 162.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.064 234.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.064 343.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.071 126.4
Al (mp-134) <1 1 1> <0 0 1> 0.087 343.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.093 288.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.098 144.5
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.105 216.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.125 126.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.126 126.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.131 216.7
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.131 270.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.155 343.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.161 126.4
KCl (mp-23193) <1 1 0> <0 0 1> 0.162 288.9
BN (mp-984) <0 0 1> <0 0 1> 0.163 72.2
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.185 162.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.188 270.9
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.193 216.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.198 216.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.206 288.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.221 72.2
GaP (mp-2490) <1 1 0> <0 0 1> 0.230 216.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.233 72.2
Ge (mp-32) <1 1 1> <0 0 1> 0.247 234.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.267 216.7
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.270 307.0
SiC (mp-11714) <1 0 1> <0 0 1> 0.273 288.9
C (mp-48) <1 1 0> <1 1 0> 0.281 166.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.307 234.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.330 216.7
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.337 288.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.342 325.0
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.355 343.1
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.361 288.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.370 72.2
Cu (mp-30) <1 1 1> <0 0 1> 0.371 162.5
AlN (mp-661) <1 0 0> <0 0 1> 0.375 234.8
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.378 325.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.379 90.3
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.385 307.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
309 72 80 -4 -0 0
72 309 80 4 -0 0
80 80 308 0 -0 0
-4 4 0 141 0 -0
-0 -0 -0 0 141 -4
0 0 0 -0 -4 118
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.6 -0.8 0.1 0 0
-0.6 3.6 -0.8 -0.1 0 0
-0.8 -0.8 3.6 0 0 0
0.1 -0.1 0 7.1 0 0
0 0 0 0 7.1 0.2
0 0 0 0 0.2 8.4
Shear Modulus GV
126 GPa
Bulk Modulus KV
155 GPa
Shear Modulus GR
125 GPa
Bulk Modulus KR
155 GPa
Shear Modulus GVRH
126 GPa
Bulk Modulus KVRH
155 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.18

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
-5.5603 eV
Corrected Energy
-66.7238 eV
-66.7238 eV = -66.7238 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58723

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)