material

ScCd7

ID:

mp-31502

DOI:

10.17188/1205711


Tags: Scandium cadmium (1/7)

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
-0.117 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
7.71 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.000 281.1
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.000 122.5
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.011 227.8
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.011 206.9
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.023 210.8
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.029 140.5
LaF3 (mp-905) <1 1 0> <0 1 0> 0.043 281.1
Al (mp-134) <1 0 0> <1 0 1> 0.045 245.1
CdWO4 (mp-19387) <1 1 1> <0 1 1> 0.048 103.5
AlN (mp-661) <1 0 0> <0 1 0> 0.049 140.5
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.052 245.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.057 288.5
C (mp-66) <1 1 0> <1 0 0> 0.061 288.5
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.071 227.8
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.107 227.8
AlN (mp-661) <1 1 0> <0 0 1> 0.109 303.7
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.110 210.8
Ni (mp-23) <1 0 0> <0 1 0> 0.115 281.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.127 192.4
Mg (mp-153) <1 0 0> <1 0 0> 0.134 288.5
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.135 281.1
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.142 238.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.148 151.9
InP (mp-20351) <1 1 0> <0 0 1> 0.154 151.9
GaN (mp-804) <0 0 1> <1 0 0> 0.154 288.5
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.156 151.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.163 303.7
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.164 227.8
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 0 1> 0.184 151.9
Au (mp-81) <1 1 1> <1 0 1> 0.191 122.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.193 75.9
CdS (mp-672) <1 1 1> <0 1 0> 0.217 210.8
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.218 288.5
SiC (mp-7631) <1 1 1> <1 0 1> 0.219 245.1
SiC (mp-7631) <1 0 0> <0 1 0> 0.219 140.5
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.220 140.5
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.221 122.5
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.232 288.5
SiC (mp-8062) <1 1 0> <0 0 1> 0.245 303.7
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.247 227.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.249 288.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.253 96.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.253 227.8
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.261 288.5
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.276 210.8
Ag (mp-124) <1 1 1> <1 0 1> 0.276 122.5
Mg (mp-153) <1 0 1> <0 1 0> 0.282 281.1
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.284 210.8
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.301 288.5
Te2W (mp-22693) <1 1 0> <0 0 1> 0.305 227.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 35 40 0 0 0
35 76 41 0 0 0
40 41 74 0 0 0
0 0 0 10 0 0
0 0 0 0 27 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
13.9 -3.4 -5.6 0 0 0
-3.4 19.6 -9 0 0 0
-5.6 -9 21.6 0 0 0
0 0 0 104.4 0 0
0 0 0 0 37.1 0
0 0 0 0 0 36.7
Shear Modulus GV
21 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
0.92
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Cd
Final Energy/Atom
-1.7087 eV
Corrected Energy
-27.3399 eV
-27.3399 eV = -27.3399 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 55553

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)