material

NbNiB

ID:

mp-9985

DOI:

10.17188/1317339


Tags: Niobium nickel boride (1/1/1)

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
-0.557 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
7.94 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.018 176.5
TePb (mp-19717) <1 1 0> <0 1 0> 0.043 61.0
Si (mp-149) <1 1 0> <0 1 0> 0.044 254.1
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.045 254.1
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.045 205.8
SiC (mp-8062) <1 1 0> <0 1 0> 0.045 81.3
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.045 162.6
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.046 211.9
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.048 193.1
NaCl (mp-22862) <1 1 0> <0 1 0> 0.048 91.5
InAs (mp-20305) <1 1 0> <0 1 0> 0.050 162.6
Si (mp-149) <1 1 1> <1 0 0> 0.051 205.8
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.072 91.5
InP (mp-20351) <1 0 0> <0 0 1> 0.081 176.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.081 88.3
Cu (mp-30) <1 1 0> <0 1 0> 0.091 111.8
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.097 91.5
CdSe (mp-2691) <1 1 0> <0 1 0> 0.102 162.6
Mg (mp-153) <1 0 1> <0 1 0> 0.105 152.5
TePb (mp-19717) <1 0 0> <0 1 0> 0.106 304.9
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.110 233.8
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.112 20.3
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.117 223.6
Mg (mp-153) <1 0 0> <0 1 0> 0.117 183.0
GaN (mp-804) <1 0 1> <0 1 0> 0.124 152.5
Au (mp-81) <1 1 0> <0 1 0> 0.126 223.6
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.131 223.6
Al (mp-134) <1 1 0> <0 1 0> 0.133 91.5
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.135 233.8
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.135 50.8
GaSb (mp-1156) <1 1 0> <0 1 0> 0.137 162.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.144 183.6
InAs (mp-20305) <1 0 0> <0 1 0> 0.150 264.3
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.173 213.5
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.178 264.3
PbSe (mp-2201) <1 1 0> <0 1 0> 0.193 162.6
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.194 213.5
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.198 213.5
GaTe (mp-542812) <1 0 0> <0 1 0> 0.200 223.6
GaN (mp-804) <1 1 0> <0 1 0> 0.213 233.8
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.214 162.6
GaP (mp-2490) <1 1 0> <0 1 0> 0.217 254.1
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.218 254.1
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.225 193.1
C (mp-48) <1 1 1> <0 1 0> 0.225 233.8
C (mp-48) <1 0 0> <0 1 0> 0.237 152.5
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.239 223.6
Ag (mp-124) <1 1 0> <0 1 0> 0.246 223.6
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.247 152.5
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.251 193.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
363 157 185 0 0 0
157 433 127 0 0 0
185 127 420 0 0 0
0 0 0 124 0 0
0 0 0 0 211 0
0 0 0 0 0 139
Compliance Tensor Sij (10-12Pa-1)
3.9 -1 -1.4 0 0 0
-1 2.8 -0.4 0 0 0
-1.4 -0.4 3.1 0 0 0
0 0 0 8.1 0 0
0 0 0 0 4.7 0
0 0 0 0 0 7.2
Shear Modulus GV
145 GPa
Bulk Modulus KV
239 GPa
Shear Modulus GR
136 GPa
Bulk Modulus KR
239 GPa
Shear Modulus GVRH
140 GPa
Bulk Modulus KVRH
239 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: B Ni_pv Nb_pv
Final Energy/Atom
-8.0805 eV
Corrected Energy
-48.4831 eV
-48.4831 eV = -48.4831 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43005
  • 614909

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)