material

MgCd

ID:

mp-11307

DOI:

10.17188/1187728


Tags: Cadmium magnesium (1/1)

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
-0.111 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
5.24 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
Pmma [51]
Hall
-P 2a 2a
Point Group
mmm
Crystal System
orthorhombic

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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.007 259.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.009 133.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.010 133.0
PbSe (mp-2201) <1 0 0> <1 0 1> 0.011 155.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.015 239.4
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.016 259.2
GaSb (mp-1156) <1 0 0> <1 0 1> 0.020 155.7
NaCl (mp-22862) <1 1 1> <1 0 1> 0.022 280.3
TiO2 (mp-390) <1 1 0> <0 1 0> 0.023 52.2
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.026 292.6
AlN (mp-661) <1 0 0> <1 0 1> 0.027 31.1
ZnO (mp-2133) <1 1 0> <0 1 0> 0.028 121.8
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.029 79.8
CdSe (mp-2691) <1 0 0> <1 0 1> 0.031 155.7
InP (mp-20351) <1 1 0> <1 1 1> 0.031 249.7
CdSe (mp-2691) <1 1 0> <1 0 1> 0.033 218.0
TiO2 (mp-390) <0 0 1> <0 1 0> 0.034 87.0
GaSb (mp-1156) <1 1 0> <1 0 1> 0.036 218.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.036 129.6
BN (mp-984) <1 0 1> <1 0 0> 0.036 79.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.037 159.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.038 64.8
LaF3 (mp-905) <1 1 0> <0 1 0> 0.039 278.4
PbSe (mp-2201) <1 1 0> <1 0 1> 0.043 218.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.043 243.0
C (mp-48) <1 0 1> <1 0 0> 0.044 79.8
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.045 324.0
TeO2 (mp-2125) <1 0 1> <0 1 1> 0.045 309.1
NaCl (mp-22862) <1 0 0> <0 1 0> 0.047 261.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.049 155.7
ZnO (mp-2133) <1 0 0> <0 1 0> 0.051 17.4
AlN (mp-661) <1 1 1> <0 1 1> 0.052 142.6
ZnO (mp-2133) <1 0 1> <0 1 1> 0.055 118.9
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.055 218.0
SiC (mp-11714) <1 0 1> <0 1 0> 0.058 261.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.059 324.0
SiC (mp-7631) <1 0 1> <0 1 0> 0.061 191.4
InAs (mp-20305) <1 1 0> <1 0 1> 0.061 218.0
Ag (mp-124) <1 0 0> <1 1 0> 0.062 222.5
LaF3 (mp-905) <1 0 0> <0 0 1> 0.063 162.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.063 127.2
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.064 212.8
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.064 190.2
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.066 155.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.071 127.2
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 0.071 226.2
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.072 259.2
KP(HO2)2 (mp-23959) <1 0 1> <0 1 0> 0.072 139.2
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.072 212.8
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.072 178.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
62 28 36 0 0 0
28 78 27 0 0 0
36 27 68 0 0 0
0 0 0 20 0 0
0 0 0 0 22 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
24.5 -5 -10.9 0 0 0
-5 15.8 -3.5 0 0 0
-10.9 -3.5 21.8 0 0 0
0 0 0 50.4 0 0
0 0 0 0 45 0
0 0 0 0 0 53.2
Shear Modulus GV
20 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
45
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Cd
Final Energy/Atom
-1.3652 eV
Corrected Energy
-5.4608 eV
-5.4608 eV = -5.4608 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102022

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)