material

Li2MgCd

ID:

mp-866194

DOI:

10.17188/1311458


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
-0.178 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
3.31 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

X-Ray Diffraction

    Select radiation source:
  • 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]
Ag (mp-124) <1 0 0> <1 0 0> 0.000 225.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 180.0
Ni (mp-23) <1 1 0> <1 1 0> 0.001 191.0
Al (mp-134) <1 1 0> <1 1 0> 0.002 254.6
Si (mp-149) <1 1 0> <1 1 0> 0.002 127.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.003 127.3
BN (mp-984) <0 0 1> <1 1 1> 0.006 233.9
SiC (mp-8062) <1 1 1> <1 1 1> 0.007 233.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.008 90.0
AlN (mp-661) <0 0 1> <1 1 1> 0.008 311.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.011 225.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.012 254.6
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.018 225.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.020 127.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.020 225.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.024 127.3
Cu (mp-30) <1 0 0> <1 0 0> 0.027 225.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.027 191.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.030 315.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.032 191.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.032 225.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.033 180.0
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.034 191.0
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.034 233.9
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.034 191.0
InP (mp-20351) <1 0 0> <1 0 0> 0.039 180.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.044 127.3
Ni (mp-23) <1 0 0> <1 0 0> 0.045 225.0
WS2 (mp-224) <0 0 1> <1 1 0> 0.046 318.3
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.046 318.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.052 225.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.053 311.8
AlN (mp-661) <1 0 1> <1 1 0> 0.053 318.3
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.055 318.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.055 315.1
Ge (mp-32) <1 1 0> <1 1 0> 0.058 191.0
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.058 225.0
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.059 155.9
Mg (mp-153) <0 0 1> <1 1 0> 0.059 318.3
Ge (mp-32) <1 1 1> <1 1 1> 0.061 233.9
WS2 (mp-224) <1 1 1> <1 1 0> 0.062 318.3
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.063 315.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.063 254.6
Mg (mp-153) <1 0 0> <1 1 0> 0.065 254.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.075 225.0
WS2 (mp-224) <1 0 1> <1 1 0> 0.077 318.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.078 254.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.081 45.0
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.082 315.1
GaN (mp-804) <1 0 0> <1 1 0> 0.085 254.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
35 28 28 0 0 0
28 35 28 0 0 0
28 28 35 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
93.9 -41.4 -41.4 0 0 0
-41.4 93.9 -41.4 0 0 0
-41.4 -41.4 93.9 0 0 0
0 0 0 35.7 0 0
0 0 0 0 35.7 0
0 0 0 0 0 35.7
Shear Modulus GV
18 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
6.85
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiNd2Ru (mp-977539) 0.0000 0.000 3
Ho2CuTc (mp-973788) 0.0000 0.012 3
Lu2ZnCu (mp-973662) 0.0000 0.000 3
Li2TlAg (mp-865666) 0.0000 0.000 3
Tm2RuPt (mp-866119) 0.0000 0.000 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
VGaFeCo (mp-1066581) 0.0000 0.028 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
Sb3Mo (mp-973203) 0.0000 0.613 2
RbCa3 (mp-975390) 0.0000 0.228 2
RePb3 (mp-974611) 0.0000 1.028 2
Li3Tc (mp-976334) 0.0000 0.614 2
Li3Ga (mp-976023) 0.0000 0.011 2
Xe (mp-979285) 0.0000 0.002 1
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 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
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Mg_pv Cd
Final Energy/Atom
-1.7616 eV
Corrected Energy
-7.0464 eV
-7.0464 eV = -7.0464 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)