material

ScNiSn

ID:

mp-5186

DOI:

10.17188/1263135


Tags: Nickel scandium tin (1/1/1) Scandium nickel stannide (1/1/1)

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
-0.629 eV

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

Energy Above Hull / Atom
0.012 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
6.73 g/cm3

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

Decomposes To
ScNiSn
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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 105338 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Plane
* Semimetal
Enforced Semimetal with Line or Plane degeneracy
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.005 197.4
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.005 197.4
Al (mp-134) <1 1 1> <0 1 0> 0.005 197.4
AlN (mp-661) <1 0 0> <0 1 1> 0.006 219.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 1 0> 0.006 197.4
BN (mp-984) <0 0 1> <0 1 0> 0.009 32.9
ZnO (mp-2133) <0 0 1> <0 1 0> 0.010 65.8
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.010 203.9
CdS (mp-672) <1 1 1> <0 0 1> 0.014 262.1
MgAl2O4 (mp-3536) <1 1 1> <0 1 0> 0.016 230.3
WS2 (mp-224) <0 0 1> <0 1 0> 0.018 230.3
ZnO (mp-2133) <1 1 1> <0 0 1> 0.018 349.5
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.018 230.3
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.021 65.8
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.026 307.6
InAs (mp-20305) <1 1 1> <0 1 0> 0.029 65.8
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.032 180.1
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.035 219.7
WSe2 (mp-1821) <1 1 1> <0 1 0> 0.036 263.2
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.040 65.8
SiC (mp-11714) <1 0 0> <0 1 1> 0.043 219.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.047 320.3
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.047 197.4
TiO2 (mp-390) <0 0 1> <0 1 0> 0.048 230.3
InSb (mp-20012) <1 1 0> <1 0 0> 0.049 251.2
CdS (mp-672) <1 0 0> <1 1 1> 0.050 200.2
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.052 65.8
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.057 219.7
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.057 251.2
Al (mp-134) <1 0 0> <0 1 1> 0.057 307.6
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.058 263.2
Mg (mp-153) <0 0 1> <0 1 0> 0.062 230.3
CdTe (mp-406) <1 1 0> <1 0 0> 0.064 251.2
C (mp-66) <1 1 1> <0 1 0> 0.067 65.8
CdS (mp-672) <0 0 1> <0 1 0> 0.069 197.4
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.070 290.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.076 320.3
WS2 (mp-224) <1 0 1> <0 0 1> 0.077 233.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.082 116.5
WSe2 (mp-1821) <1 1 0> <0 1 0> 0.085 263.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.088 116.5
Mg (mp-153) <1 0 0> <1 1 0> 0.091 300.2
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.092 203.9
GaN (mp-804) <1 0 0> <1 1 0> 0.092 300.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.097 116.5
GaN (mp-804) <0 0 1> <0 1 0> 0.104 230.3
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.107 233.0
Ag (mp-124) <1 1 0> <0 1 1> 0.108 219.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.108 87.4
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.114 349.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
140 65 54 0 0 0
65 162 112 0 0 0
54 112 151 0 0 0
0 0 0 34 0 0
0 0 0 0 42 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
8.9 -2.9 -1 0 0 0
-2.9 13.7 -9.1 0 0 0
-1 -9.1 13.8 0 0 0
0 0 0 29.4 0 0
0 0 0 0 23.7 0
0 0 0 0 0 22.1
Shear Modulus GV
39 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
UGePt (mp-983608) 0.2339 0.000 3
DySnPd (mp-30618) 0.1699 0.000 3
HoSnPd (mp-11764) 0.1332 0.000 3
TbSnPd (mp-21401) 0.2287 0.000 3
YSnPd (mp-1095628) 0.2042 0.000 3
YbAg2 (mp-568559) 0.3031 0.000 2
CaAg2 (mp-13270) 0.3593 0.000 2
EuAu2 (mp-1071698) 0.2894 0.000 2
EuAg2 (mp-1436) 0.3372 0.000 2
PrAg2 (mp-1072619) 0.3473 0.000 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: Sc_sv Ni_pv Sn_d
Final Energy/Atom
-6.0028 eV
Corrected Energy
-72.0334 eV
-72.0334 eV = -72.0334 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105338
  • 418977
Submitted by
User remarks:
  • Nickel scandium tin (1/1/1)

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)