material

MgCd3

ID:

mp-30491

DOI:

10.17188/1204895


Tags: Cadmium magnesium (3/1)

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
-0.068 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
6.80 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
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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 140.0
Mg (mp-153) <0 0 1> <0 0 1> 0.003 35.0
InP (mp-20351) <1 1 1> <0 0 1> 0.004 245.0
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.004 328.2
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.007 55.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.010 175.0
WS2 (mp-224) <1 1 0> <0 0 1> 0.011 315.0
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.011 315.0
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.013 332.2
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.013 332.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.014 105.0
BN (mp-984) <1 0 1> <1 0 0> 0.017 160.3
Ge (mp-32) <1 1 1> <1 0 0> 0.019 288.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.019 245.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.019 35.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.019 175.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.020 35.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.020 245.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.025 55.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.025 224.4
Mg (mp-153) <1 1 0> <0 0 1> 0.026 175.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.026 256.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.031 175.0
Au (mp-81) <1 1 0> <1 1 1> 0.031 196.9
CsI (mp-614603) <1 1 0> <1 1 1> 0.032 262.5
GaN (mp-804) <1 1 0> <0 0 1> 0.033 175.0
Mg (mp-153) <1 0 1> <1 0 0> 0.033 224.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.034 128.2
GaAs (mp-2534) <1 1 1> <1 0 0> 0.034 288.5
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.035 224.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.039 245.0
BN (mp-984) <0 0 1> <0 0 1> 0.040 105.0
Ag (mp-124) <1 1 0> <1 1 1> 0.040 196.9
GaN (mp-804) <0 0 1> <1 0 1> 0.040 142.4
LaF3 (mp-905) <1 1 0> <0 0 1> 0.045 280.0
GaN (mp-804) <1 1 1> <0 0 1> 0.046 245.0
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.050 288.5
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.052 332.2
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.053 237.3
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.053 332.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.056 175.0
Cu (mp-30) <1 1 1> <1 0 0> 0.057 224.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.058 245.0
Cu (mp-30) <1 1 0> <1 1 0> 0.060 55.5
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.060 328.2
Cu (mp-30) <1 0 0> <1 1 0> 0.062 277.6
Mg (mp-153) <1 1 1> <0 0 1> 0.064 245.0
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.065 96.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.067 315.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.068 105.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
60 38 37 0 0 0
38 60 37 0 0 0
37 37 58 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
32.3 -12 -13.2 0 0 0
-12 32.3 -13.2 0 0 0
-13.2 -13.2 34.5 0 0 0
0 0 0 73 0 0
0 0 0 0 73 0
0 0 0 0 0 88.6
Shear Modulus GV
12 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
45 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Cd
Final Energy/Atom
-1.1520 eV
Corrected Energy
-9.2161 eV
-9.2161 eV = -9.2161 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102027

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)