Final Magnetic Moment0.004 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-0.397 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density10.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.001 | 116.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.002 | 119.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.002 | 206.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.003 | 116.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.003 | 119.4 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.004 | 206.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.006 | 266.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.009 | 246.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.017 | 165.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 0.022 | 246.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.022 | 52.0 |
TiO2 (mp-390) | <1 1 1> | <1 1 0> | 0.023 | 324.7 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.023 | 63.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.029 | 39.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.029 | 192.9 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.029 | 15.9 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.035 | 101.0 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 1> | 0.036 | 270.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.042 | 211.2 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 0.046 | 272.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.048 | 246.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.050 | 220.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.054 | 91.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.062 | 82.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.064 | 73.5 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.066 | 246.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.066 | 285.7 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.069 | 103.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 0.078 | 194.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.081 | 142.9 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.083 | 190.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.087 | 82.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.089 | 321.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.089 | 156.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.093 | 116.9 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.095 | 350.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.095 | 111.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.108 | 111.3 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.110 | 116.9 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.116 | 293.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.117 | 174.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.121 | 174.5 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.121 | 302.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.137 | 192.9 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.138 | 183.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.139 | 116.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.142 | 82.7 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 1> | 0.143 | 254.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.151 | 18.4 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.154 | 119.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
233 | 144 | 144 | 0 | 0 | 0 |
144 | 233 | 144 | 0 | 0 | 0 |
144 | 144 | 233 | 0 | 0 | 0 |
0 | 0 | 0 | 99 | 0 | 0 |
0 | 0 | 0 | 0 | 99 | 0 |
0 | 0 | 0 | 0 | 0 | 99 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.1 | -3.1 | -3.1 | 0 | 0 | 0 |
-3.1 | 8.1 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 8.1 | 0 | 0 | 0 |
0 | 0 | 0 | 10.1 | 0 | 0 |
0 | 0 | 0 | 0 | 10.1 | 0 |
0 | 0 | 0 | 0 | 0 | 10.1 |
Shear Modulus GV77 GPa |
Bulk Modulus KV173 GPa |
Shear Modulus GR66 GPa |
Bulk Modulus KR173 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH173 GPa |
Elastic Anisotropy0.80 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.063 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.007 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Rh_pv |
Final Energy/Atom-4.6964 eV |
Corrected Energy-9.3927 eV
-9.3927 eV = -9.3927 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)