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
NM
Formation Energy / Atom
-0.178 eV

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

Energy Above Hull / Atom
0.008 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
Li2MgCd
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 0.014 3
Ho2CuTc (mp-973788) 0.0000 0.087 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 0.239 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)