material

Ni3Sn4
ID:

mp-20174
DOI:

10.17188/1195314

Tags: Nickel tin (3/4)

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
NM
Formation Energy / Atom
-0.233 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
8.45 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 105363 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No Linear Combination of Elementary Band Representations

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]
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.007 249.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.008 107.9
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.008 43.2
SiC (mp-8062) <1 1 0> <1 0 1> 0.016 298.4
Ge (mp-32) <1 1 1> <1 0 0> 0.020 172.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.028 258.9
AlN (mp-661) <1 0 0> <1 0 0> 0.029 172.6
GaAs (mp-2534) <1 1 1> <1 0 0> 0.032 172.6
ZrO2 (mp-2858) <1 1 -1> <1 1 -1> 0.035 318.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.042 151.0
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.045 43.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.049 86.3
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.052 172.6
C (mp-48) <0 0 1> <1 0 0> 0.066 194.2
GaSe (mp-1943) <0 0 1> <1 1 -1> 0.066 318.1
GaN (mp-804) <1 0 1> <1 0 0> 0.071 172.6
AlN (mp-661) <1 1 1> <1 0 0> 0.071 86.3
Mg (mp-153) <1 1 0> <1 0 0> 0.072 86.3
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.077 312.3
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.080 264.3
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.080 194.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.087 86.3
BN (mp-984) <1 1 1> <1 0 1> 0.088 238.7
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.100 194.2
ZnSe (mp-1190) <1 0 0> <1 0 -1> 0.101 98.5
Te2Mo (mp-602) <0 0 1> <1 1 -1> 0.105 318.1
Al (mp-134) <1 0 0> <1 0 -1> 0.115 49.2
GaAs (mp-2534) <1 0 0> <1 0 -1> 0.119 98.5
LiF (mp-1138) <1 1 0> <1 0 1> 0.126 119.4
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.127 280.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.128 301.7
C (mp-48) <1 0 0> <1 0 0> 0.129 194.2
C (mp-48) <1 1 1> <1 0 1> 0.141 238.7
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.152 366.8
KTaO3 (mp-3614) <1 0 0> <1 0 -1> 0.156 49.2
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.162 249.8
Ga2O3 (mp-886) <1 1 -1> <0 1 1> 0.163 80.2
MoSe2 (mp-1634) <0 0 1> <1 0 -1> 0.169 246.2
Ge (mp-32) <1 0 0> <1 0 -1> 0.169 98.5
WSe2 (mp-1821) <0 0 1> <1 0 -1> 0.170 246.2
CeO2 (mp-20194) <1 0 0> <1 0 -1> 0.171 147.7
GaTe (mp-542812) <1 0 1> <1 0 -1> 0.172 98.5
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.173 258.9
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.175 280.5
Si (mp-149) <1 0 0> <1 0 -1> 0.178 147.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.188 237.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.195 150.8
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.195 280.5
NaCl (mp-22862) <1 0 0> <1 0 -1> 0.201 98.5
MgF2 (mp-1249) <1 0 1> <1 0 -1> 0.207 295.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
150 69 67 0 -22 0
69 152 74 0 10 0
67 74 169 0 -5 0
0 0 0 54 0 11
-22 10 -5 0 57 0
0 0 0 11 0 50
Compliance Tensor Sij (10-12Pa-1)
10 -3.7 -2.2 0 4.3 0
-3.7 9.9 -3 0 -3.4 0
-2.2 -3 8.1 0 0.4 0
0 0 0 19.6 0 -4.5
4.3 -3.4 0.4 0 19.9 0
0 0 0 -4.5 0 21.1
Shear Modulus GV
49 GPa
Bulk Modulus KV
99 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ce5NiGe2 (mp-616173) 0.7211 0.068 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 Sn_d
Final Energy/Atom
-4.9912 eV
Corrected Energy
-34.9382 eV
Uncorrected energy = -34.9382 eV Corrected energy = -34.9382 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105363
  • 653734
  • 646757
  • 105364
Submitted by
User remarks:
  • Nickel tin (3/4)

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)