material

MgCd2

ID:

mp-972954

DOI:

10.17188/1313976


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
Non-magnetic
Formation Energy / Atom
-0.053 eV

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

Energy Above Hull / Atom
0.030 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
6.24 g/cm3

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

Decomposes To
MgCd3 + MgCd
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
P62m [189]
Hall
P 6 2
Point Group
6m2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 76.9
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.002 304.4
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.009 84.4
Si (mp-149) <1 1 0> <1 0 0> 0.010 84.4
GaTe (mp-542812) <1 0 0> <1 0 0> 0.011 225.0
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.012 146.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.013 225.0
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.019 304.4
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.020 309.4
GaN (mp-804) <1 1 1> <1 0 1> 0.020 152.2
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.021 140.6
AlN (mp-661) <0 0 1> <0 0 1> 0.023 25.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.023 179.4
C (mp-48) <0 0 1> <1 0 1> 0.025 152.2
Cu (mp-30) <1 0 0> <1 1 1> 0.025 275.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.029 76.9
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.030 152.2
SiC (mp-7631) <1 0 1> <1 0 0> 0.034 337.5
Ni (mp-23) <1 1 0> <1 0 1> 0.037 228.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.038 76.9
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.040 140.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.041 25.6
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.044 309.4
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.046 146.1
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.046 84.4
PbS (mp-21276) <1 1 0> <1 0 0> 0.049 309.4
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.052 220.2
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.053 196.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.054 28.1
BN (mp-984) <0 0 1> <0 0 1> 0.059 102.5
CdS (mp-672) <1 0 0> <1 1 0> 0.060 341.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.063 333.3
SiC (mp-8062) <1 1 0> <1 0 1> 0.065 190.3
Cu (mp-30) <1 1 0> <1 0 0> 0.065 56.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.067 179.4
C (mp-48) <1 1 0> <1 0 0> 0.067 168.7
Mg (mp-153) <1 1 1> <1 0 1> 0.071 152.2
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.072 28.1
SiC (mp-11714) <1 0 1> <1 0 1> 0.072 228.3
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.074 194.8
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.076 194.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.080 179.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.080 179.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.084 76.9
Au (mp-81) <1 1 0> <1 0 0> 0.085 225.0
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.087 76.1
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.088 128.2
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.089 266.4
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.093 152.2
GaP (mp-2490) <1 0 0> <1 0 1> 0.095 152.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
68 35 30 0 0 0
35 68 30 0 0 0
30 30 63 -0 -0 0
0 0 -0 16 0 0
0 0 -0 0 16 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
22 -8.6 -6.4 0 0 0
-8.6 22 -6.4 0 0 0
-6.4 -6.4 22 0 0 0
0 0 0 61.4 0 0
0 0 0 0 61.4 0
0 0 0 0 0 61.2
Shear Modulus GV
17 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.33

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
-1.1935 eV
Corrected Energy
-7.1607 eV
-7.1607 eV = -7.1607 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)