material

Zr2Ni2Sn

ID:

mp-20146

DOI:

10.17188/1195289


Tags: Zirconium nickel stannide (2/2/1) Nickel tin zirconium (2/1/2)

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
NM
Formation Energy / Atom
-0.572 eV

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

Energy Above Hull / Atom
0.024 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
7.96 g/cm3

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

Decomposes To
ZrNi + ZrNiSn
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
P4/mbm [127]
Hall
-P 4 2ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 54303 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Line
* Semimetal
Enforced Semimetal with Line or Plane 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]
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.014 254.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.015 152.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.019 220.5
C (mp-66) <1 0 0> <0 0 1> 0.019 50.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.021 203.5
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.030 220.5
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.038 152.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.039 254.3
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.039 173.2
Al (mp-134) <1 0 0> <1 1 1> 0.054 246.2
WS2 (mp-224) <1 0 0> <1 0 1> 0.057 225.8
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.071 220.5
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.074 338.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.075 254.3
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.077 307.7
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.078 311.8
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.079 122.5
LiF (mp-1138) <1 1 1> <1 1 0> 0.079 173.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.097 171.5
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.098 173.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.098 171.5
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.107 246.2
MgO (mp-1265) <1 1 1> <1 1 0> 0.109 311.8
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.114 242.5
AlN (mp-661) <0 0 1> <1 0 0> 0.116 269.4
GaN (mp-804) <1 0 1> <1 0 0> 0.123 171.5
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.125 173.2
Mg (mp-153) <1 0 1> <1 0 0> 0.135 171.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.136 318.4
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.145 220.5
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.148 318.4
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.150 196.0
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.151 184.6
BN (mp-984) <0 0 1> <1 1 0> 0.153 173.2
Cu (mp-30) <1 1 0> <1 0 0> 0.169 73.5
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.172 122.5
C (mp-48) <0 0 1> <1 1 1> 0.173 184.6
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.173 173.2
Cu (mp-30) <1 0 0> <1 1 0> 0.175 103.9
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.178 282.3
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.181 173.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.195 122.5
NaCl (mp-22862) <1 1 1> <1 1 0> 0.195 277.1
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.195 220.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.199 220.5
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.202 173.2
AlN (mp-661) <1 0 0> <1 0 0> 0.226 171.5
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.228 169.4
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.230 225.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.231 311.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
188 102 102 0 0 0
102 208 91 0 0 0
102 91 208 0 0 0
0 0 0 65 0 0
0 0 0 0 67 0
0 0 0 0 0 67
Compliance Tensor Sij (10-12Pa-1)
8.4 -2.9 -2.9 0 0 0
-2.9 6.9 -1.6 0 0 0
-2.9 -1.6 6.9 0 0 0
0 0 0 15.5 0 0
0 0 0 0 14.9 0
0 0 0 0 0 14.9
Shear Modulus GV
60 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ho2InPd2 (mp-7241) 0.1254 0.000 3
Hf2Ni2Sn (mp-646507) 0.0716 0.020 3
Er2InPd2 (mp-12689) 0.1227 0.000 3
Ce2MgNi2 (mp-19910) 0.0924 0.000 3
Y2InPd2 (mp-1079112) 0.1091 0.000 3
Zr3Ga2 (mp-30684) 0.3398 0.000 2
Y3Au2 (mp-1080493) 0.3906 0.032 2
Ta3Ga2 (mp-16756) 0.3780 0.000 2
Nb3Ga2 (mp-11393) 0.3693 0.000 2
Gd3Pd2 (mp-22077) 0.3529 0.014 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: Zr_sv Ni_pv Sn_d
Final Energy/Atom
-7.1015 eV
Corrected Energy
-71.0148 eV
-71.0148 eV = -71.0148 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 54303
  • 658745
Submitted by
User remarks:
  • Zirconium nickel stannide (2/2/1)

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)