material

NbZn16
ID:

mp-640041
DOI:

10.17188/1279882

Tags: Niobium zinc (1/16)

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
-0.047 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
7.30 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

Electronic Structure

Topological data for ICSD ID 150185 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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]
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.002 126.6
Si (mp-149) <1 1 0> <0 1 1> 0.003 126.6
C (mp-48) <1 1 0> <0 0 1> 0.034 265.5
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.052 253.2
GaSe (mp-1943) <1 0 0> <0 1 0> 0.065 271.5
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.065 126.6
BN (mp-984) <1 1 0> <0 0 1> 0.071 265.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.089 134.4
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.093 271.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.096 134.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.097 265.5
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.114 271.5
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.116 265.5
GaP (mp-2490) <1 1 0> <0 1 1> 0.120 126.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.123 134.4
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.127 253.2
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.135 88.5
Ge (mp-32) <1 0 0> <1 0 0> 0.135 134.4
BN (mp-984) <1 0 1> <0 0 1> 0.140 265.5
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.160 253.2
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.179 126.6
BN (mp-984) <1 0 0> <0 0 1> 0.182 177.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.195 134.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.203 134.4
GaN (mp-804) <1 0 0> <0 1 1> 0.207 253.2
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.214 253.2
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.223 253.2
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.226 253.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.240 134.4
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.241 181.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.241 265.5
C (mp-48) <1 0 0> <0 1 1> 0.244 253.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.256 265.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.271 88.5
GaN (mp-804) <1 0 1> <0 1 0> 0.297 271.5
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.317 253.2
YAlO3 (mp-3792) <1 1 1> <0 1 1> 0.335 126.6
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.391 126.6
GaSe (mp-1943) <1 0 1> <0 1 0> 0.392 271.5
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.412 126.6
Mg (mp-153) <1 0 0> <0 1 1> 0.427 253.2
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.437 181.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.439 265.5
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.446 265.5
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.488 265.5
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.518 265.5
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.525 271.5
CsI (mp-614603) <1 1 0> <0 1 1> 0.565 253.2
SiC (mp-7631) <1 1 0> <0 1 1> 0.588 253.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.629 177.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
107 59 73 0 0 0
59 139 71 0 0 0
73 71 117 0 0 0
0 0 0 49 0 0
0 0 0 0 26 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
16.9 -2.6 -8.9 0 0 0
-2.6 10.8 -5 0 0 0
-8.9 -5 17.1 0 0 0
0 0 0 20.4 0 0
0 0 0 0 38 0
0 0 0 0 0 23.1
Shear Modulus GV
34 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
84 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
85 GPa
Elastic Anisotropy
0.63
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrZn16 (mp-1016109) 0.0971 0.000 2
HfZn16 (mp-1016106) 0.0826 0.000 2
TiZn16 (mp-2327) 0.0786 0.000 2
Li11Ge6 (mp-29631) 0.7066 0.012 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: Nb_pv Zn
Final Energy/Atom
-1.8261 eV
Corrected Energy
-62.0879 eV
-62.0879 eV = -62.0879 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 150185
Submitted by
User remarks:
  • Niobium zinc (1/16)

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)