material

CaCd2

ID:

mp-1078

DOI:

10.17188/1187357


Tags: Calcium cadmium (1/2)

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
-0.333 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.008 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
5.66 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
CaCd2
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 290.6
CdS (mp-672) <0 0 1> <0 0 1> 0.002 290.6
C (mp-48) <0 0 1> <0 0 1> 0.004 226.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.011 290.6
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.015 226.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.019 226.0
Ni (mp-23) <1 0 0> <0 0 1> 0.020 258.3
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.021 290.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.030 226.0
GaN (mp-804) <0 0 1> <0 0 1> 0.032 226.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.036 226.0
C (mp-66) <1 1 1> <0 0 1> 0.039 290.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.042 226.0
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.043 203.7
GaN (mp-804) <1 0 0> <1 1 0> 0.044 101.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.046 226.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.048 290.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.053 226.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.058 294.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.067 96.9
Cu (mp-30) <1 1 1> <0 0 1> 0.071 290.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.072 226.0
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.075 203.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.075 226.0
InAs (mp-20305) <1 1 0> <1 0 1> 0.083 268.3
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.089 268.3
Cu (mp-30) <1 0 0> <0 0 1> 0.095 290.6
SiC (mp-7631) <1 1 0> <0 0 1> 0.097 161.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.101 129.2
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.104 226.0
C (mp-66) <1 1 0> <1 0 1> 0.104 268.3
GaN (mp-804) <1 1 0> <0 0 1> 0.106 290.6
SiC (mp-8062) <1 1 0> <1 0 1> 0.110 134.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.113 258.3
SiC (mp-11714) <1 1 0> <1 1 1> 0.122 106.8
Ni (mp-23) <1 1 0> <0 0 1> 0.126 258.3
Ge (mp-32) <1 1 1> <0 0 1> 0.128 226.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.140 226.0
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.141 134.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.143 32.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.145 161.4
PbS (mp-21276) <1 1 0> <0 0 1> 0.145 258.3
BN (mp-984) <0 0 1> <1 0 0> 0.160 176.4
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.162 290.6
BN (mp-984) <1 0 1> <0 0 1> 0.172 226.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.176 235.2
CdSe (mp-2691) <1 1 0> <1 0 1> 0.179 268.3
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.188 201.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.194 258.3
C (mp-48) <1 1 0> <1 0 0> 0.200 294.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
72 26 22 0 0 0
26 72 22 0 0 0
22 22 81 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
-0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
16.6 -5 -3.1 0 0 0
-5 16.6 -3.1 0 0 0
-3.1 -3.1 14 0 0 0
0 0 0 47.5 0 0
0 0 0 0 47.5 0
0 0 0 0 0 43.2
Shear Modulus GV
23 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Cd
Final Energy/Atom
-1.6091 eV
Corrected Energy
-19.3096 eV
-19.3096 eV = -19.3096 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 420577
  • 58876

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)