material

Mg3Cd
ID:

mp-978273
DOI:

10.17188/1315888

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
-0.058 eV

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

Energy Above Hull / Atom
0.020 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
3.48 g/cm3

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

Decomposes To
Mg3Cd
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 252.7
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.002 139.0
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.002 224.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.005 84.2
Si (mp-149) <1 1 0> <1 1 0> 0.006 84.2
Al (mp-134) <1 1 0> <1 1 0> 0.006 252.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.008 252.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.009 39.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.010 56.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.010 258.1
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.013 158.8
InP (mp-20351) <1 0 0> <1 0 0> 0.014 178.7
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.017 171.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.018 317.6
Ni (mp-23) <1 0 0> <1 0 0> 0.019 99.3
LaF3 (mp-905) <0 0 1> <1 1 1> 0.021 137.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.021 79.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.022 178.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.024 252.7
Te2W (mp-22693) <1 0 0> <1 1 0> 0.025 196.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.030 308.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.031 178.7
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.041 137.5
C (mp-48) <1 0 1> <1 1 0> 0.043 336.9
Cu (mp-30) <1 1 0> <1 1 0> 0.044 56.1
Mg (mp-153) <1 1 0> <1 1 1> 0.049 171.9
Mg (mp-153) <1 0 0> <1 0 0> 0.050 99.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.052 178.7
AlN (mp-661) <1 1 0> <1 0 0> 0.053 297.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.055 139.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.055 317.6
Au (mp-81) <1 0 0> <1 0 0> 0.057 158.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.057 252.7
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.060 280.7
Au (mp-81) <1 1 0> <1 1 0> 0.061 224.6
AlN (mp-661) <0 0 1> <1 1 1> 0.062 34.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.065 178.7
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.066 196.5
Cu (mp-30) <1 1 1> <1 1 0> 0.069 112.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.070 252.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.071 84.2
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.071 377.2
AlN (mp-661) <1 0 0> <1 0 0> 0.076 218.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.076 178.7
WS2 (mp-224) <1 1 1> <1 1 1> 0.080 240.7
WS2 (mp-224) <1 0 0> <1 0 0> 0.082 178.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.082 252.7
WS2 (mp-224) <1 1 0> <1 1 1> 0.084 309.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.085 139.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.085 139.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
51 34 34 0 0 0
34 51 34 0 0 0
34 34 51 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
40.2 -15.9 -15.9 0 0 0
-15.9 40.2 -15.9 0 0 0
-15.9 -15.9 40.2 0 0 0
0 0 0 45.2 0 0
0 0 0 0 45.2 0
0 0 0 0 0 45.2
Shear Modulus GV
17 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
1.06
Poisson's Ratio
0.33

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.4343 0.028 4
CrFeCoNi (mp-1012640) 0.5955 0.057 4
NdTl3 (mp-569352) 0.0000 0.000 2
FeH3 (mp-1018061) 0.0000 0.191 2
Hg3Pd (mp-974617) 0.0000 0.150 2
MnNi3 (mp-11501) 0.0000 0.000 2
YIn3 (mp-20131) 0.0000 0.000 2
LiCa6Ge (mp-12609) 0.0000 0.184 3
ZnCu2Ni (mp-30593) 0.4436 0.002 3
Cr22Ni50Mo3 (mp-767825) 0.4406 0.000 3
GaCo2Ni (mp-1018060) 0.1699 0.080 3
CrCoPt2 (mp-570863) 0.2277 0.035 3
Na (mp-974558) 0.0000 0.003 1
U (mp-1008669) 0.0000 0.379 1
H2 (mp-634659) 0.0000 0.000 1
Sn (mp-1022725) 0.0000 0.061 1
Br (mp-998861) 0.0000 0.658 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Cd
Final Energy/Atom
-1.4817 eV
Corrected Energy
-5.9267 eV
-5.9267 eV = -5.9267 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)