material

Be2Nb3

ID:

mp-11272

DOI:

10.17188/1187694


Tags: Beryllium niobium (2/3)

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
-0.125 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
6.85 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
P4/mbm [127]
Hall
-P 4 2ab
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%)

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]
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.020 217.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.027 342.0
Cu (mp-30) <1 0 0> <0 0 1> 0.027 171.0
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.034 263.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.039 342.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.049 213.7
Al (mp-134) <1 0 0> <0 0 1> 0.052 213.7
GaP (mp-2490) <1 1 1> <1 0 0> 0.054 263.9
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.059 154.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.064 42.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.079 171.0
C (mp-48) <1 0 1> <1 0 1> 0.101 240.4
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.105 264.3
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.108 158.6
GaN (mp-804) <1 1 1> <1 0 0> 0.113 241.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.118 213.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.121 154.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.122 154.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.124 342.0
Ag (mp-124) <1 0 0> <0 0 1> 0.131 85.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.133 42.7
Mg (mp-153) <1 1 1> <1 0 0> 0.147 241.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.148 279.9
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.149 311.1
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.151 144.2
LaF3 (mp-905) <1 0 0> <0 0 1> 0.151 213.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.165 66.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.172 62.2
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.174 279.9
AlN (mp-661) <1 0 0> <1 0 0> 0.178 285.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.180 285.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.181 285.9
TiO2 (mp-390) <1 1 0> <1 0 0> 0.183 263.9
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.192 154.0
SiC (mp-7631) <0 0 1> <1 1 0> 0.212 217.7
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.212 213.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.215 342.0
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.216 192.3
SiC (mp-11714) <0 0 1> <1 1 0> 0.221 217.7
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.226 96.1
GaN (mp-804) <1 0 1> <1 0 0> 0.245 154.0
BN (mp-984) <1 1 1> <1 0 0> 0.247 241.9
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.256 342.2
Au (mp-81) <1 0 0> <0 0 1> 0.266 85.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.274 342.0
AlN (mp-661) <0 0 1> <1 1 0> 0.282 217.7
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.283 248.8
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.285 48.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.287 62.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.287 93.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
262 115 115 0 0 0
115 263 119 0 0 0
115 119 263 0 0 0
0 0 0 89 0 0
0 0 0 0 79 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.6 -1.6 0 0 0
-1.6 5.3 -1.7 0 0 0
-1.6 -1.7 5.3 0 0 0
0 0 0 11.2 0 0
0 0 0 0 12.7 0
0 0 0 0 0 12.7
Shear Modulus GV
79 GPa
Bulk Modulus KV
165 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
165 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Be_sv Nb_pv
Final Energy/Atom
-7.6861 eV
Corrected Energy
-76.8605 eV
-76.8605 eV = -76.8605 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58722

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)