material

Be12Nb

ID:

mp-568912

DOI:

10.17188/1274803


Tags: Beryllium niobium (12/1) Niobium beryllium (1/12)

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
-0.159 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
2.96 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
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%)

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]
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.003 61.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.003 61.7
CdS (mp-672) <1 0 1> <1 1 0> 0.004 130.8
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.005 215.9
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.005 267.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.009 267.9
Si (mp-149) <1 0 0> <0 0 1> 0.011 267.9
InP (mp-20351) <1 1 1> <1 0 0> 0.012 61.7
Mg (mp-153) <0 0 1> <1 0 0> 0.012 61.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.017 214.3
CdS (mp-672) <0 0 1> <1 0 0> 0.026 30.8
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.032 207.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 0 0> 0.033 185.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.034 215.9
Ge (mp-32) <1 0 0> <0 0 1> 0.034 267.9
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.040 207.3
BN (mp-984) <1 0 0> <1 0 1> 0.045 309.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.045 107.2
BN (mp-984) <1 1 1> <1 1 0> 0.046 305.3
CsI (mp-614603) <1 1 1> <1 0 0> 0.047 215.9
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.048 305.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.053 107.2
Al (mp-134) <1 0 0> <0 0 1> 0.055 214.3
TiO2 (mp-390) <1 0 1> <1 1 1> 0.062 276.4
ZnO (mp-2133) <1 0 0> <1 1 0> 0.063 87.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.063 214.3
CdS (mp-672) <1 0 0> <1 1 0> 0.065 87.2
PbS (mp-21276) <1 1 1> <1 0 0> 0.068 61.7
SiC (mp-11714) <1 1 1> <1 1 1> 0.074 276.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.079 267.9
Au (mp-81) <1 0 0> <1 1 0> 0.086 87.2
Au (mp-81) <1 1 0> <1 0 0> 0.095 123.4
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.096 130.8
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.099 30.8
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.101 308.4
Ag (mp-124) <1 0 0> <1 1 0> 0.101 87.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.104 214.3
LaF3 (mp-905) <1 1 0> <1 0 0> 0.105 92.5
Ag (mp-124) <1 1 0> <1 0 0> 0.105 123.4
TiO2 (mp-390) <1 1 0> <1 1 0> 0.105 261.7
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.111 305.3
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.114 215.9
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.115 92.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.116 267.9
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.118 215.9
BN (mp-984) <0 0 1> <1 0 0> 0.126 277.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.130 267.9
GaN (mp-804) <0 0 1> <1 0 0> 0.133 61.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.133 185.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.134 185.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
243 59 59 -0 0 0
59 370 -7 0 -0 0
59 -7 370 0 0 -0
-0 0 0 125 -0 0
0 -0 0 -0 144 -0
0 0 -0 0 -0 144
Compliance Tensor Sij (10-12Pa-1)
4.5 -0.7 -0.7 0 0 0
-0.7 2.8 0.2 0 0 0
-0.7 0.2 2.8 0 0 0
0 0 0 8 0 0
0 0 0 0 6.9 0
0 0 0 0 0 6.9
Shear Modulus GV
141 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
135 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
138 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.12

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Be_sv Nb_pv
Final Energy/Atom
-4.3803 eV
Corrected Energy
-56.9443 eV
-56.9443 eV = -56.9443 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 150601
  • 616353

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)