material

Zr3Sn
ID:

mp-30876
DOI:

10.17188/1205229

Tags: Tin zirconium (1/3) High pressure experimental phase

Material Details

Final Magnetic Moment
-0.051 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.364 eV

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

Energy Above Hull / Atom
0.014 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
7.22 g/cm3

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

Decomposes To
Zr5Sn3 + Zr
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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
C (mp-66) <1 0 0> <1 0 0> 0.000 63.9
Au (mp-81) <1 1 0> <1 1 0> 0.001 271.0
Ni (mp-23) <1 0 0> <1 0 0> 0.003 159.7
BN (mp-984) <1 0 1> <1 1 0> 0.005 180.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.008 31.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.008 287.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.010 165.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.010 287.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.022 63.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.026 63.9
CdS (mp-672) <1 0 0> <1 1 0> 0.031 316.2
Ag (mp-124) <1 1 0> <1 1 0> 0.032 271.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.034 135.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.034 95.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.041 221.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.043 221.3
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.065 165.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.076 90.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.084 63.9
ZnO (mp-2133) <1 1 1> <1 1 0> 0.089 316.2
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.091 223.6
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.094 221.3
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.096 271.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.100 165.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.107 221.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.108 159.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.118 221.3
TePb (mp-19717) <1 1 1> <1 1 1> 0.124 221.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.127 180.7
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.127 159.7
InP (mp-20351) <1 0 0> <1 0 0> 0.134 287.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.155 287.4
C (mp-48) <0 0 1> <1 0 0> 0.156 255.5
Al (mp-134) <1 1 1> <1 0 0> 0.156 223.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.163 55.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.167 45.2
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.170 159.7
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.175 271.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.179 31.9
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.194 255.5
GaN (mp-804) <1 0 0> <1 0 0> 0.196 255.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.211 191.6
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.217 316.2
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.224 331.9
C (mp-48) <1 0 1> <1 0 0> 0.231 255.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.236 255.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.247 319.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.248 45.2
BN (mp-984) <1 0 0> <1 0 0> 0.248 95.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.266 31.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
186 61 61 0 0 0
61 186 61 0 0 0
61 61 186 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
6.4 -1.6 -1.6 0 0 0
-1.6 6.4 -1.6 0 0 0
-1.6 -1.6 6.4 0 0 0
0 0 0 34.3 0 0
0 0 0 0 34.3 0
0 0 0 0 0 34.3
Shear Modulus GV
43 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb3Pt (mp-2663) 0.0000 0.000 2
Ti3Hg (mp-2354) 0.0000 0.000 2
Nb3Os (mp-1932) 0.0000 0.000 2
Zr3Au (mp-11263) 0.0000 0.000 2
SnMo3 (mp-30788) 0.0000 0.067 2
Cs (mp-949029) 0.0000 0.016 1
F2 (mp-21848) 0.0000 0.000 1
Rb (mp-974620) 0.0000 0.017 1
Cr (mp-17) 0.0000 0.068 1
W (mp-11334) 0.0000 0.090 1
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 Sn_d
Final Energy/Atom
-7.7766 eV
Corrected Energy
-62.2124 eV
-62.2124 eV = -62.2124 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 106108
Submitted by
User remarks:
  • Tin zirconium (1/3)
  • High pressure experimental phase

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)