material

MgCdAg2

ID:

mp-30727

DOI:

10.17188/1205086


Tags: Silver cadmium magnesium (2/1/1)

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
-0.173 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
7.68 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
Fm3m [225]
Hall
-F 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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 90.6
Au (mp-81) <1 0 0> <1 0 0> 0.000 226.4
BN (mp-984) <0 0 1> <1 1 1> 0.001 235.3
Ni (mp-23) <1 1 0> <1 1 0> 0.006 192.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.008 226.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.009 128.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.012 181.1
Ag (mp-124) <1 0 0> <1 0 0> 0.016 226.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.018 128.1
Mg (mp-153) <0 0 1> <1 1 1> 0.027 78.4
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.028 226.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.030 128.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.040 192.1
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.040 192.1
Al (mp-134) <1 1 0> <1 1 0> 0.043 256.2
Si (mp-149) <1 1 0> <1 1 0> 0.043 128.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.047 128.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.057 226.4
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.060 156.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.062 256.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.068 226.4
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.069 181.1
SiC (mp-8062) <1 1 1> <1 1 1> 0.070 235.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.070 226.4
WS2 (mp-224) <1 0 1> <1 1 0> 0.073 320.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.078 226.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.084 317.0
GaN (mp-804) <0 0 1> <1 1 0> 0.086 320.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.087 256.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.087 317.0
AlN (mp-661) <1 0 1> <1 1 0> 0.089 320.2
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.104 320.2
C (mp-66) <1 0 0> <1 0 0> 0.106 226.4
LaF3 (mp-905) <0 0 1> <1 1 1> 0.108 313.8
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.120 235.3
WS2 (mp-224) <0 0 1> <1 1 0> 0.124 320.2
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.125 320.2
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.127 256.2
Si (mp-149) <1 1 1> <1 1 0> 0.134 256.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.135 320.2
CdS (mp-672) <1 0 0> <1 0 0> 0.137 226.4
Cu (mp-30) <1 0 0> <1 0 0> 0.140 226.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.143 135.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.144 192.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.160 192.1
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.167 320.2
Mg (mp-153) <1 1 0> <1 1 0> 0.174 256.2
WS2 (mp-224) <1 1 1> <1 1 0> 0.179 320.2
InP (mp-20351) <1 0 0> <1 0 0> 0.181 181.1
GaN (mp-804) <1 0 0> <1 1 0> 0.181 256.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
79 65 65 0 0 0
65 79 65 0 0 0
65 65 79 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
48.6 -21.9 -21.9 0 0 0
-21.9 48.6 -21.9 0 0 0
-21.9 -21.9 48.6 0 0 0
0 0 0 20.8 0 0
0 0 0 0 20.8 0
0 0 0 0 0 20.8
Shear Modulus GV
32 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
69 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
5.90
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ag Cd
Final Energy/Atom
-2.2162 eV
Corrected Energy
-8.8647 eV
-8.8647 eV = -8.8647 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104404

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)