material

ZrNiSb

ID:

mp-20697

DOI:

10.17188/1195852


Tags: Zirconium nickel antimonide

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
-0.639 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
8.30 g/cm3

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

Decomposes To
Stable
Band Gap
0.069 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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]
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.003 227.4
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.005 304.7
CdS (mp-672) <0 0 1> <0 1 1> 0.007 214.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.017 182.8
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.029 284.2
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.029 304.7
C (mp-66) <1 1 1> <1 0 1> 0.031 177.3
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.034 177.3
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.036 214.3
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.049 142.1
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.052 256.6
BN (mp-984) <1 0 0> <0 1 0> 0.056 96.2
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.063 182.8
WS2 (mp-224) <1 1 0> <0 0 1> 0.065 312.7
Fe2O3 (mp-24972) <1 0 1> <0 1 1> 0.070 300.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.070 284.2
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.075 128.3
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.076 192.4
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.077 256.6
ZnO (mp-2133) <0 0 1> <0 1 0> 0.079 288.6
SiC (mp-7631) <1 1 1> <1 1 0> 0.079 243.8
CdS (mp-672) <1 1 0> <0 0 1> 0.081 199.0
SiC (mp-7631) <1 1 0> <1 1 0> 0.083 243.8
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.092 320.7
GaTe (mp-542812) <1 0 0> <0 1 0> 0.097 224.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.101 182.8
TiO2 (mp-390) <1 0 0> <0 1 0> 0.107 224.5
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.114 256.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.125 182.8
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.126 96.2
GaTe (mp-542812) <1 0 1> <0 0 1> 0.138 199.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.139 304.7
CdS (mp-672) <1 0 0> <0 0 1> 0.149 28.4
Bi2Se3 (mp-541837) <1 0 1> <0 0 1> 0.155 255.8
CdS (mp-672) <1 1 1> <0 0 1> 0.159 312.7
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.162 284.2
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.173 128.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.174 207.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.175 207.3
Al (mp-134) <1 1 0> <1 1 0> 0.179 182.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.183 255.8
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.192 320.7
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.196 142.1
MgO (mp-1265) <1 1 0> <0 1 0> 0.197 128.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.201 207.3
CdS (mp-672) <1 0 1> <0 1 1> 0.207 128.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.211 85.3
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.214 182.8
C (mp-66) <1 0 0> <0 0 1> 0.216 142.1
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.220 177.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
197 83 103 0 0 0
83 199 125 0 0 0
103 125 197 0 0 0
0 0 0 65 0 0
0 0 0 0 63 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
7.1 -1 -3.1 0 0 0
-1 8.5 -4.8 0 0 0
-3.1 -4.8 9.8 0 0 0
0 0 0 15.3 0 0
0 0 0 0 15.9 0
0 0 0 0 0 17.7
Shear Modulus GV
56 GPa
Bulk Modulus KV
135 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
134 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Zr_sv Sb
Final Energy/Atom
-6.7891 eV
Corrected Energy
-81.4697 eV
-81.4697 eV = -81.4697 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 408195

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)