material

ZnNiSb

ID:

mp-11621

DOI:

10.17188/1188110


Tags: High pressure experimental phase Nickel zinc antimony (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
FM
Formation Energy / Atom
-0.226 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
7.77 g/cm3

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

Decomposes To
Stable
Band Gap
0.013 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic
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]
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.000 150.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.000 183.7
CdS (mp-672) <0 0 1> <1 1 1> 0.000 61.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 282.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.006 176.8
Mg (mp-153) <0 0 1> <1 1 1> 0.007 61.2
InP (mp-20351) <1 0 0> <1 0 0> 0.007 35.4
InP (mp-20351) <1 1 0> <1 1 0> 0.007 50.0
InP (mp-20351) <1 1 1> <1 1 1> 0.007 61.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.009 318.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.013 176.8
Ni (mp-23) <1 0 0> <1 0 0> 0.017 318.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.019 300.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.020 247.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.020 176.8
C (mp-66) <1 1 0> <1 1 0> 0.025 200.0
AlN (mp-661) <1 0 1> <1 1 0> 0.025 250.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.026 61.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.032 318.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.035 318.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.036 61.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.037 61.2
AlN (mp-661) <1 1 1> <1 1 0> 0.041 200.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.043 318.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.048 183.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.049 183.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.060 176.8
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.060 183.7
LaF3 (mp-905) <0 0 1> <1 1 1> 0.064 183.7
GaN (mp-804) <1 0 1> <1 0 0> 0.070 212.2
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.072 200.0
AlN (mp-661) <1 1 0> <1 1 0> 0.075 300.1
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.078 306.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.085 282.9
GaN (mp-804) <0 0 1> <1 1 1> 0.102 245.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.114 282.9
Cu (mp-30) <1 1 0> <1 1 0> 0.117 150.0
Ni (mp-23) <1 1 0> <1 1 0> 0.121 300.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.137 176.8
MgO (mp-1265) <1 1 1> <1 0 0> 0.141 247.5
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.148 212.2
Au (mp-81) <1 0 0> <1 0 0> 0.151 35.4
Au (mp-81) <1 1 0> <1 1 0> 0.157 50.0
ZnO (mp-2133) <1 1 1> <1 0 0> 0.173 282.9
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.203 247.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.217 141.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.218 35.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.226 50.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.231 61.2
GaTe (mp-542812) <0 0 1> <1 1 0> 0.240 150.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
140 83 83 0 0 0
83 140 83 0 0 0
83 83 140 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
12.8 -4.8 -4.8 0 0 0
-4.8 12.8 -4.8 0 0 0
-4.8 -4.8 12.8 0 0 0
0 0 0 24.6 0 0
0 0 0 0 24.6 0
0 0 0 0 0 24.6
Shear Modulus GV
36 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LuH2 (mp-24288) 0.0000 0.000 2
PaO2 (mp-2364) 0.0000 0.000 2
TbH2 (mp-24724) 0.0000 0.000 2
GdH2 (mp-24092) 0.0000 0.000 2
PRh2 (mp-2732) 0.0000 0.000 2
VSbRu (mp-31455) 0.0000 0.025 3
DyBiPt (mp-30453) 0.0000 0.000 3
LiAlSi (mp-3161) 0.0000 0.000 3
ThSbRh (mp-10623) 0.0000 0.000 3
LiCdP (mp-10687) 0.0000 0.226 3
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: Ni_pv Zn Sb
Final Energy/Atom
-3.9530 eV
Corrected Energy
-11.8589 eV
-11.8589 eV = -11.8589 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 240198
Submitted by
User remarks:
  • High pressure experimental phase
  • Nickel zinc antimony (1/1/1)

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)