material

Zr5Sn4

ID:

mp-543001

DOI:

10.17188/1266870


Tags: Zirconium stannide (5/4)

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
-0.588 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
7.61 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
P63/mcm [193]
Hall
-P 6c 2
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Cu (mp-30) <1 1 1> <0 0 1> 0.000 68.0
Mg (mp-153) <0 0 1> <0 0 1> 0.001 271.9
C (mp-48) <1 0 1> <1 0 1> 0.023 258.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.025 271.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.026 271.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.026 271.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.033 68.0
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.044 91.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.045 317.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.047 264.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.060 317.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.066 203.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.067 271.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.073 68.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.075 68.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.075 264.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.082 264.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.084 203.9
C (mp-48) <1 0 0> <1 0 0> 0.086 211.9
C (mp-48) <0 0 1> <1 1 0> 0.086 275.2
GaN (mp-804) <1 0 1> <1 0 0> 0.090 211.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.090 264.9
InP (mp-20351) <1 0 0> <1 0 0> 0.094 105.9
C (mp-66) <1 0 0> <1 0 0> 0.096 317.8
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.101 228.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.107 158.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.128 158.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.129 68.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.134 317.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.147 68.0
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.152 258.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.188 68.0
C (mp-66) <1 1 0> <0 0 1> 0.188 271.9
Te2W (mp-22693) <0 1 0> <0 0 1> 0.199 271.9
CdSe (mp-2691) <1 1 0> <0 0 1> 0.200 271.9
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.202 271.9
InAs (mp-20305) <1 1 0> <0 0 1> 0.212 271.9
GaSe (mp-1943) <1 0 0> <1 1 0> 0.218 275.2
GaSb (mp-1156) <1 1 0> <0 0 1> 0.220 271.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.225 203.9
Si (mp-149) <1 1 1> <0 0 1> 0.239 203.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.240 158.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.244 68.0
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.246 211.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.256 271.9
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.281 86.2
Au (mp-81) <1 1 0> <1 1 0> 0.291 275.2
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.300 211.9
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.304 211.9
Ni (mp-23) <1 1 1> <0 0 1> 0.337 271.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
192 67 55 0 0 0
67 192 55 0 0 0
55 55 194 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
6.2 -1.8 -1.3 0 0 0
-1.8 6.2 -1.3 0 0 0
-1.3 -1.3 5.9 0 0 0
0 0 0 17.2 0 0
0 0 0 0 17.2 0
0 0 0 0 0 16
Shear Modulus GV
62 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Sn_d Zr_sv
Final Energy/Atom
-7.1199 eV
Corrected Energy
-128.1584 eV
-128.1584 eV = -128.1584 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107311

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)