material

MgCd

ID:

mp-978274

DOI:

10.17188/1315889


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
-0.094 eV

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

Energy Above Hull / Atom
0.017 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
5.23 g/cm3

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

Decomposes To
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
Amm2 [38]
Hall
A 2 2
Point Group
mm2
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.008 259.6
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.011 261.8
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.016 259.6
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.019 261.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.024 97.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.028 243.4
PbS (mp-21276) <1 0 0> <1 1 0> 0.030 286.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.031 243.4
Ag (mp-124) <1 0 0> <0 0 1> 0.031 259.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.031 64.9
C (mp-48) <1 1 1> <0 0 1> 0.031 340.8
C (mp-48) <1 0 1> <1 0 0> 0.031 79.9
Al (mp-134) <1 0 0> <0 1 0> 0.032 261.8
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.032 314.2
ZnO (mp-2133) <1 0 1> <0 1 0> 0.034 157.1
BN (mp-984) <1 0 1> <1 0 0> 0.034 79.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.035 243.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.035 129.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.036 308.3
Au (mp-81) <1 0 0> <0 0 1> 0.040 259.6
ZnO (mp-2133) <1 0 0> <0 1 0> 0.040 52.4
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.042 261.8
Cu (mp-30) <1 1 0> <0 0 1> 0.051 129.8
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.052 261.8
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.056 286.6
NaCl (mp-22862) <1 0 0> <0 1 0> 0.057 261.8
GaTe (mp-542812) <1 0 0> <0 0 1> 0.057 178.5
AlN (mp-661) <0 0 1> <0 0 1> 0.061 178.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.061 259.6
MgO (mp-1265) <1 0 0> <1 1 0> 0.062 286.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.063 129.8
Ni (mp-23) <1 1 1> <0 0 1> 0.065 210.9
GaAs (mp-2534) <1 0 0> <0 1 0> 0.069 261.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.070 162.3
Ni (mp-23) <1 0 0> <0 0 1> 0.073 48.7
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.074 259.6
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.075 178.5
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.077 162.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.088 308.3
C (mp-66) <1 0 0> <0 0 1> 0.088 178.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.089 243.4
TiO2 (mp-390) <1 1 1> <0 0 1> 0.093 275.8
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.103 261.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.105 97.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.106 243.4
Ge (mp-32) <1 0 0> <0 1 0> 0.107 261.8
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.107 261.8
NaCl (mp-22862) <1 1 0> <0 1 1> 0.109 274.1
KCl (mp-23193) <1 1 0> <0 0 1> 0.110 292.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.111 113.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
65 32 34 0 0 0
32 69 27 0 0 0
34 27 63 0 0 0
0 0 0 13 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
24.1 -7.1 -10.2 0 0 0
-7.1 19.3 -4.3 0 0 0
-10.2 -4.3 23.4 0 0 0
0 0 0 77.3 0 0
0 0 0 0 55.4 0
0 0 0 0 0 54.1
Shear Modulus GV
17 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
42 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
76
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Cd
Final Energy/Atom
-1.3479 eV
Corrected Energy
-8.0875 eV
-8.0875 eV = -8.0875 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)