material

ScCd

ID:

mp-1211

DOI:

10.17188/1188587


Tags: Cadmium scandium (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
Unknown
Formation Energy / Atom
-0.294 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
5.86 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
Pm3m [221]
Hall
-P 4 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 ↑ ↓

  • 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]
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 163.6
KCl (mp-23193) <1 1 1> <1 1 1> 0.000 283.3
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.001 21.8
GaN (mp-804) <1 1 0> <1 1 0> 0.005 320.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.006 65.4
BN (mp-984) <0 0 1> <1 1 1> 0.007 21.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.008 75.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.009 113.2
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.010 160.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.010 196.1
BN (mp-984) <1 0 1> <1 1 0> 0.015 160.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.015 88.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.020 71.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.021 87.2
SiC (mp-8062) <1 1 1> <1 0 0> 0.027 264.2
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.032 284.7
WS2 (mp-224) <1 0 0> <1 0 0> 0.034 226.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.038 62.9
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.041 106.8
Mg (mp-153) <1 1 0> <1 1 0> 0.043 320.3
Te2W (mp-22693) <0 1 1> <1 0 0> 0.055 176.1
CaCO3 (mp-3953) <1 1 1> <1 1 1> 0.055 152.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.057 62.9
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.057 87.2
Ge (mp-32) <1 1 0> <1 1 0> 0.058 142.3
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.060 113.2
LaF3 (mp-905) <1 0 0> <1 0 0> 0.060 213.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.069 62.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.074 188.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.074 75.5
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.084 284.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.085 338.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.086 113.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.088 53.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.088 113.2
InAs (mp-20305) <1 1 1> <1 1 1> 0.092 65.4
AlN (mp-661) <1 1 1> <1 0 0> 0.098 113.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.102 62.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.104 53.4
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.104 113.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.107 213.9
GaAs (mp-2534) <1 1 1> <1 1 0> 0.108 284.7
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.109 65.4
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.110 142.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.111 87.2
InP (mp-20351) <1 0 0> <1 0 0> 0.116 314.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.119 142.3
C (mp-66) <1 0 0> <1 0 0> 0.121 12.6
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.124 188.7
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.125 188.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
83 59 59 0 0 0
59 83 59 0 0 0
59 59 83 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
30.1 -12.6 -12.6 0 0 0
-12.6 30.1 -12.6 0 0 0
-12.6 -12.6 30.1 0 0 0
0 0 0 17.8 0 0
0 0 0 0 17.8 0
0 0 0 0 0 17.8
Shear Modulus GV
38 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
3.61
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Cd
Final Energy/Atom
-3.9168 eV
Corrected Energy
-7.8336 eV
-7.8336 eV = -7.8336 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102061
  • 620407

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)