material

Ca3Cd2

ID:

mp-18167

DOI:

10.17188/1192948


Tags: Calcium cadmium (3/2)

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
-0.298 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
3.62 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.006 79.3
Mg (mp-153) <1 0 1> <1 0 0> 0.007 284.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.008 317.1
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.009 158.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.011 317.1
InP (mp-20351) <1 0 0> <0 0 1> 0.016 317.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.016 100.5
C (mp-66) <1 0 0> <0 0 1> 0.018 317.1
GaN (mp-804) <1 0 1> <1 0 0> 0.024 284.4
Ni (mp-23) <1 0 0> <0 0 1> 0.026 158.6
SiC (mp-11714) <1 0 0> <1 0 0> 0.032 284.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.033 79.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.048 317.1
Au (mp-81) <1 0 0> <0 0 1> 0.051 158.6
CdS (mp-672) <1 0 0> <1 1 1> 0.055 256.1
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.093 213.0
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.100 128.0
Ag (mp-124) <1 0 0> <0 0 1> 0.101 158.6
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.106 213.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.109 317.1
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.109 213.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.113 317.1
KCl (mp-23193) <1 1 0> <1 0 0> 0.115 284.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.122 237.8
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.133 237.8
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.141 213.0
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.147 284.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.152 237.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.153 158.6
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.154 213.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.158 79.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.166 158.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.171 317.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.183 237.8
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.184 106.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.192 213.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.195 79.3
Al (mp-134) <1 1 0> <1 1 1> 0.196 256.1
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.199 284.4
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.222 256.1
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.223 284.4
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.225 213.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.225 317.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.227 79.3
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.230 213.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.234 142.2
C (mp-48) <1 0 0> <1 0 0> 0.237 213.3
GaP (mp-2490) <1 1 1> <1 0 0> 0.257 213.3
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.261 100.5
C (mp-48) <1 1 0> <1 1 0> 0.273 100.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
51 18 18 0 0 0
18 43 24 0 0 0
18 24 43 0 0 0
0 0 0 18 0 0
0 0 0 0 16 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
24.5 -6.8 -6.8 0 0 0
-6.8 35.1 -16.4 0 0 0
-6.8 -16.4 35.1 0 0 0
0 0 0 57 0 0
0 0 0 0 61.5 0
0 0 0 0 0 61.5
Shear Modulus GV
15 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Cd
Final Energy/Atom
-1.8629 eV
Corrected Energy
-37.2572 eV
-37.2572 eV = -37.2572 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30082

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)