material

ScNi2

ID:

mp-850

DOI:

10.17188/1308456


Tags: Nickel scandium (2/1)

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
Unknown
Formation Energy / Atom
-0.523 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
6.56 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
Fd3m [227]
Hall
F 4d 2 3 1d
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 ↑ ↓

  • 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]
InAs (mp-20305) <1 0 0> <1 0 0> 0.004 190.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.008 190.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.010 238.2
Si (mp-149) <1 0 0> <1 0 0> 0.012 238.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.027 95.3
Cu (mp-30) <1 1 0> <1 1 0> 0.029 202.2
InP (mp-20351) <1 1 0> <1 1 0> 0.036 202.2
InP (mp-20351) <1 1 1> <1 1 1> 0.036 247.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.051 202.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.052 247.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.056 190.6
CdS (mp-672) <0 0 1> <1 1 1> 0.068 247.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.087 238.2
Cu (mp-30) <1 0 0> <1 0 0> 0.095 238.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.095 190.6
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.097 269.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.107 190.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.108 269.5
CdS (mp-672) <1 1 0> <1 1 0> 0.129 202.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.139 202.2
CdS (mp-672) <1 0 0> <1 0 0> 0.143 142.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.144 190.6
Mg (mp-153) <1 1 1> <1 0 0> 0.175 238.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.185 142.9
C (mp-66) <1 1 0> <1 1 0> 0.199 202.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.199 190.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.214 142.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.221 238.2
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.253 202.2
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.267 285.9
GaAs (mp-2534) <1 1 1> <1 0 0> 0.271 285.9
BN (mp-984) <0 0 1> <1 0 0> 0.278 333.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.280 134.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.288 134.8
Ge (mp-32) <1 1 1> <1 0 0> 0.300 285.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.317 238.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.321 190.6
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.321 165.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.332 165.1
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.358 165.1
Ni (mp-23) <1 1 0> <1 0 0> 0.367 238.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.376 67.4
Ni (mp-23) <1 1 1> <1 0 0> 0.379 333.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.382 82.5
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.405 269.5
Ni (mp-23) <1 0 0> <1 1 1> 0.424 247.6
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.427 165.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.438 285.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.451 285.9
GaN (mp-804) <1 1 0> <1 1 0> 0.459 269.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
200 115 115 0 0 0
115 200 115 0 0 0
115 115 200 0 0 0
0 0 0 76 0 0
0 0 0 0 76 0
0 0 0 0 0 76
Compliance Tensor Sij (10-12Pa-1)
8.7 -3.2 -3.2 0 0 0
-3.2 8.7 -3.2 0 0 0
-3.2 -3.2 8.7 0 0 0
0 0 0 13.2 0 0
0 0 0 0 13.2 0
0 0 0 0 0 13.2
Shear Modulus GV
62 GPa
Bulk Modulus KV
144 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
144 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
144 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ni_pv
Final Energy/Atom
-6.4847 eV
Corrected Energy
-38.9085 eV
-38.9085 eV = -38.9085 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 646466
  • 105334
  • 105335

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)