material

CaCd2

ID:

mp-1444

DOI:

10.17188/1190681


Tags: Calcium cadmium (1/2) - HT Calcium cadmium (1/2) - quenched

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
-0.341 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
5.49 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
Imma [74]
Hall
-I 2b 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]
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.001 191.3
BN (mp-984) <0 0 1> <0 1 0> 0.001 43.7
ZnO (mp-2133) <0 0 1> <0 1 0> 0.001 131.2
AlN (mp-661) <0 0 1> <0 1 0> 0.002 262.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.003 110.7
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.003 43.7
GaTe (mp-542812) <1 0 -1> <0 1 1> 0.012 228.9
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.013 221.0
CdS (mp-672) <0 0 1> <0 0 1> 0.013 184.5
LaF3 (mp-905) <1 1 0> <0 0 1> 0.014 184.5
AlN (mp-661) <1 0 0> <0 0 1> 0.016 110.7
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.021 286.1
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.029 306.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.030 184.5
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.031 87.5
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.034 318.8
InAs (mp-20305) <1 1 1> <0 1 0> 0.035 131.2
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.040 262.4
LiF (mp-1138) <1 1 1> <0 1 0> 0.040 87.5
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.044 131.2
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.044 154.6
GaSe (mp-1943) <0 0 1> <0 1 0> 0.045 87.5
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.046 286.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.047 318.8
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.049 318.8
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.051 255.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.052 184.5
SiC (mp-11714) <1 0 0> <1 0 1> 0.052 221.0
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.053 43.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.057 318.8
GaTe (mp-542812) <0 0 1> <0 1 1> 0.057 228.9
SiC (mp-7631) <1 0 0> <0 0 1> 0.061 332.1
CdSe (mp-2691) <1 0 0> <1 1 0> 0.062 77.3
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.062 184.5
CsI (mp-614603) <1 0 0> <1 1 0> 0.062 309.3
C (mp-66) <1 1 1> <0 1 0> 0.064 43.7
SiC (mp-8062) <1 0 0> <1 1 0> 0.065 77.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.065 110.7
GaSb (mp-1156) <1 0 0> <1 1 0> 0.067 77.3
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.068 232.0
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.068 309.3
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.075 77.3
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.077 171.7
PbSe (mp-2201) <1 0 0> <1 1 0> 0.078 77.3
InAs (mp-20305) <1 0 0> <1 1 0> 0.081 77.3
AlN (mp-661) <1 1 0> <0 0 1> 0.081 110.7
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.082 87.5
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.083 87.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.083 295.2
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.086 309.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
34 30 20 0 0 -0
30 72 27 0 0 -0
20 27 82 0 0 -0
0 0 0 22 -0 0
0 0 0 -0 14 0
-0 -0 -0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
48.8 -17.9 -5.9 0 0 0
-17.9 22.4 -3 0 0 0
-5.9 -3 14.5 0 0 0
0 0 0 44.7 0 0
0 0 0 0 73.8 0
0 0 0 0 0 85.9
Shear Modulus GV
17 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
1.23
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
84
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Cd
Final Energy/Atom
-1.6173 eV
Corrected Energy
-9.7038 eV
-9.7038 eV = -9.7038 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 420576
  • 58875

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)