material

Be17Nb2
ID:

mp-30441
DOI:

10.17188/1204849

Tags: High pressure experimental phase Beryllium niobium (17/2)

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
FM
Formation Energy / Atom
-0.194 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
3.34 g/cm3

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

Decomposes To
Stable
Band Gap
0.065 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

X-Ray Diffraction

    Select radiation source:
  • 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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.002 330.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.006 141.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.006 141.5
KP(HO2)2 (mp-23959) <1 1 0> <1 1 0> 0.007 137.1
C (mp-48) <0 0 1> <0 0 1> 0.018 47.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.030 141.5
Mg (mp-153) <0 0 1> <0 0 1> 0.032 141.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.032 188.7
BN (mp-984) <0 0 1> <0 0 1> 0.053 330.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.067 141.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.088 330.2
GaN (mp-804) <0 0 1> <0 0 1> 0.090 141.5
KP(HO2)2 (mp-23959) <1 0 1> <1 1 0> 0.092 137.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.101 330.2
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.122 79.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.151 316.6
Ni (mp-23) <1 1 1> <0 0 1> 0.152 188.7
AlN (mp-661) <1 1 0> <0 0 1> 0.163 330.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.166 237.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.172 316.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.175 235.9
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.185 276.4
LaF3 (mp-905) <1 0 0> <1 0 0> 0.199 158.3
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.208 330.2
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.214 330.2
AlN (mp-661) <0 0 1> <1 0 0> 0.216 237.4
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.243 330.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.251 316.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.263 330.2
AlN (mp-661) <1 0 1> <0 0 1> 0.280 235.9
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.282 237.4
InP (mp-20351) <1 1 1> <0 0 1> 0.291 188.7
LaF3 (mp-905) <1 1 0> <0 0 1> 0.303 94.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.312 158.3
CdS (mp-672) <0 0 1> <0 0 1> 0.359 47.2
KCl (mp-23193) <1 1 0> <0 0 1> 0.360 235.9
Cu (mp-30) <1 1 0> <1 0 0> 0.362 316.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.370 316.6
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.374 330.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.389 188.7
Ni (mp-23) <1 1 0> <1 0 0> 0.396 158.3
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.427 276.4
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.450 276.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.455 283.1
Mg (mp-153) <1 0 0> <1 0 0> 0.466 237.4
Mg (mp-153) <1 1 0> <1 0 0> 0.466 237.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.468 158.3
Cu (mp-30) <1 0 0> <1 0 0> 0.487 79.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.496 158.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.520 237.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
344 55 23 -11 0 0
55 344 23 11 0 0
23 23 372 0 0 0
-11 11 0 150 0 0
0 0 0 0 150 -11
0 0 0 0 -11 144
Compliance Tensor Sij (10-12Pa-1)
3 -0.5 -0.2 0.3 0 0
-0.5 3 -0.2 -0.3 0 0
-0.2 -0.2 2.7 0 0 0
0.3 -0.3 0 6.7 0 0
0 0 0 0 6.7 0.5
0 0 0 0 0.5 7
Shear Modulus GV
153 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
151 GPa
Bulk Modulus KR
140 GPa
Shear Modulus GVRH
152 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.10

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sm2Cr2Fe15 (mp-3890) 0.5936 0.038 3
Nd2Zn15Ge2 (mp-542178) 0.4318 0.043 3
Ce2Al2Co15 (mp-16484) 0.6177 0.043 3
La2Zn17 (mp-30709) 0.2065 0.000 2
Th2Zn17 (mp-540743) 0.2190 0.000 2
Gd2Fe17 (mp-581734) 0.1998 0.014 2
Tb2Fe17 (mp-571149) 0.1884 0.015 2
Ti2Be17 (mp-12648) 0.1650 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Be_sv Nb_pv
Final Energy/Atom
-4.6074 eV
Corrected Energy
-87.5404 eV
-87.5404 eV = -87.5404 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 58724
Submitted by
User remarks:
  • High pressure experimental phase
  • Beryllium niobium (17/2)

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)