Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.395 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 eVThe 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. |
Density11.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgCdAu2 |
Band Gap0.000 eVIn 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. |
Hermann MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.000 | 180.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.001 | 191.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.001 | 225.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.008 | 225.3 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.009 | 234.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.012 | 254.9 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.012 | 127.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.013 | 90.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.015 | 127.5 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.029 | 234.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.030 | 127.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.034 | 225.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.039 | 225.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.042 | 254.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.044 | 225.3 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.048 | 127.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.054 | 191.2 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.054 | 191.2 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.073 | 234.2 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.075 | 315.5 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.078 | 225.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.078 | 180.3 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.081 | 318.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.081 | 318.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.089 | 191.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.092 | 318.7 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.094 | 127.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.094 | 225.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.103 | 191.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.107 | 156.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.109 | 254.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.111 | 318.7 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.117 | 318.7 |
WS2 (mp-224) | <1 1 1> | <1 1 0> | 0.120 | 318.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.123 | 225.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.127 | 315.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.133 | 180.3 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.134 | 315.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.137 | 318.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.137 | 225.3 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.151 | 318.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.152 | 225.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.159 | 312.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.173 | 254.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.175 | 318.7 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.176 | 191.2 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.181 | 234.2 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.184 | 315.5 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.191 | 254.9 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.196 | 318.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
99 | 81 | 81 | 0 | 0 | 0 |
81 | 99 | 81 | 0 | 0 | 0 |
81 | 81 | 99 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
38.2 | -17.2 | -17.2 | 0 | 0 | 0 |
-17.2 | 38.2 | -17.2 | 0 | 0 | 0 |
-17.2 | -17.2 | 38.2 | 0 | 0 | 0 |
0 | 0 | 0 | 23.6 | 0 | 0 |
0 | 0 | 0 | 0 | 23.6 | 0 |
0 | 0 | 0 | 0 | 0 | 23.6 |
Shear Modulus GV29 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR87 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH87 GPa |
Elastic Anisotropy3.50 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbDyPd2 (mp-980384) | 0.0000 | 0.000 | 3 |
Sc2ZnTc (mp-862264) | 0.0000 | 0.000 | 3 |
ThGaAu2 (mp-862875) | 0.0000 | 0.017 | 3 |
YbPmPd2 (mp-865906) | 0.0000 | 0.000 | 3 |
Sm2ZnRu (mp-867921) | 0.0000 | 0.023 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
K3Hg (mp-983388) | 0.0000 | 0.063 | 2 |
SbPt3 (mp-973353) | 0.0000 | 0.123 | 2 |
ScZn3 (mp-973143) | 0.0000 | 0.018 | 2 |
Yb3Os (mp-980006) | 0.0000 | 0.236 | 2 |
SmCd3 (mp-867158) | 0.0000 | 0.000 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Cd Au |
Final Energy/Atom-2.6623 eV |
Corrected Energy-10.6491 eV
-10.6491 eV = -10.6491 eV (uncorrected energy)
|
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)