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-0.789 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. |
Density9.02 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 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 | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 154.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 72.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 103.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 291.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 327.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 218.4 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 252.2 |
C (mp-48) | <0 0 1> | <1 1 1> | 63.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 145.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 252.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 205.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 36.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 51.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 72.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 63.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 308.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 291.2 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 291.2 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 257.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 145.6 |
Al (mp-134) | <1 1 1> | <1 1 1> | 252.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 205.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 154.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 36.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 145.6 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 63.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 51.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 154.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 291.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 308.9 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 315.3 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 205.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 218.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 291.2 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 63.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 51.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 291.2 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 254.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 254.8 |
C (mp-48) | <1 0 1> | <1 0 0> | 218.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 154.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 182.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 109.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 291.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 1> | 315.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 109.2 |
C (mp-48) | <1 1 0> | <1 0 0> | 327.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 182.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 291.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 291.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
285 | 135 | 135 | 0 | 0 | 0 |
135 | 285 | 135 | 0 | 0 | 0 |
135 | 135 | 285 | 0 | 0 | 0 |
0 | 0 | 0 | 102 | 0 | 0 |
0 | 0 | 0 | 0 | 102 | 0 |
0 | 0 | 0 | 0 | 0 | 102 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5 | -1.6 | -1.6 | 0 | 0 | 0 |
-1.6 | 5 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 9.8 | 0 | 0 |
0 | 0 | 0 | 0 | 9.8 | 0 |
0 | 0 | 0 | 0 | 0 | 9.8 |
Shear Modulus GV91 GPa |
Bulk Modulus KV185 GPa |
Shear Modulus GR89 GPa |
Bulk Modulus KR185 GPa |
Shear Modulus GVRH90 GPa |
Bulk Modulus KVRH185 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TbSmIr2 (mp-981213) | 0.0000 | 0.040 | 3 |
YHoZn2 (mp-979427) | 0.0000 | 0.001 | 3 |
Hf2TcOs (mp-977541) | 0.0000 | 0.000 | 3 |
CeYTl2 (mp-1006256) | 0.0000 | 0.001 | 3 |
YbThRh2 (mp-865217) | 0.0000 | 0.000 | 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 |
K3Sr (mp-973622) | 0.0000 | 0.117 | 2 |
Yb3Re (mp-980049) | 0.0000 | 0.551 | 2 |
Rb3Tm (mp-974748) | 0.0000 | 0.626 | 2 |
ReP3 (mp-974565) | 0.0000 | 0.826 | 2 |
RbBa3 (mp-975397) | 0.0000 | 0.135 | 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: Al Zn Rh_pv |
Final Energy/Atom-5.7229 eV |
Corrected Energy-22.8914 eV
-22.8914 eV = -22.8914 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)