material

Nb3Bi
ID:

mp-568014
DOI:

10.17188/1274179

Tags: Bismuth niobium (1/3) - HT

Material Details

Final Magnetic Moment
0.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
0.033 eV

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

Energy Above Hull / Atom
0.033 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
10.36 g/cm3

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

Decomposes To
Bi + Nb
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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 58817 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.000 261.3
GaSb (mp-1156) <1 1 1> <1 1 1> 0.001 201.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.001 164.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 145.1
PbSe (mp-2201) <1 1 1> <1 1 1> 0.003 201.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.003 164.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.004 29.0
CdSe (mp-2691) <1 1 1> <1 1 1> 0.008 201.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.008 164.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.013 145.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.018 50.3
TiO2 (mp-390) <1 0 1> <1 0 0> 0.022 319.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.023 123.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.029 201.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.041 150.8
Ni (mp-23) <1 1 0> <1 1 0> 0.051 328.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.053 145.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.054 145.1
AlN (mp-661) <0 0 1> <1 0 0> 0.061 203.2
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.062 203.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.065 145.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.074 261.3
SiC (mp-11714) <1 1 0> <1 1 0> 0.082 164.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.084 82.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.086 82.1
AlN (mp-661) <1 0 1> <1 1 1> 0.090 301.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.093 123.2
CdS (mp-672) <0 0 1> <1 1 1> 0.095 201.1
C (mp-66) <1 1 0> <1 1 0> 0.100 164.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.105 123.2
C (mp-66) <1 0 0> <1 0 0> 0.106 116.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.109 261.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.120 123.2
BN (mp-984) <1 1 1> <1 1 0> 0.124 205.3
Ni (mp-23) <1 1 1> <1 1 1> 0.125 150.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.140 164.2
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.146 201.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.149 164.2
Al (mp-134) <1 0 0> <1 0 0> 0.153 145.1
BN (mp-984) <1 0 0> <1 0 0> 0.156 58.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.173 150.8
InAs (mp-20305) <1 1 1> <1 1 1> 0.174 201.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.177 164.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.179 261.3
AlN (mp-661) <1 1 0> <1 1 0> 0.193 82.1
BN (mp-984) <1 1 0> <1 1 1> 0.196 100.6
Cu (mp-30) <1 1 1> <1 1 1> 0.201 201.1
Cu (mp-30) <1 1 0> <1 1 0> 0.205 164.2
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.206 164.2
Cu (mp-30) <1 0 0> <1 0 0> 0.216 116.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
280 97 97 0 0 0
97 280 97 0 0 0
97 97 280 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.1 -1.1 0 0 0
-1.1 4.4 -1.1 0 0 0
-1.1 -1.1 4.4 0 0 0
0 0 0 19.6 0 0
0 0 0 0 19.6 0
0 0 0 0 0 19.6
Shear Modulus GV
67 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
158 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
158 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
VGe3 (mp-672337) 0.0000 0.343 2
Cr3Ga (mp-1231) 0.0000 0.007 2
Mo3Ir (mp-1120) 0.0000 0.065 2
Cr3Pt (mp-446) 0.0000 0.075 2
V3Fe (mp-1079399) 0.0000 0.000 2
Cs (mp-949029) 0.0000 0.047 1
F2 (mp-21848) 0.0000 0.000 1
Rb (mp-974620) 0.0000 0.036 1
Cr (mp-17) 0.0000 0.081 1
W (mp-11334) 0.0000 0.087 1
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: Nb_pv Bi
Final Energy/Atom
-8.5160 eV
Corrected Energy
-68.1278 eV
-68.1278 eV = -68.1278 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 58817
Submitted by
User remarks:
  • Bismuth niobium (1/3) - HT

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)