Final Magnetic Moment0.005 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-0.148 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. |
Density6.85 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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 297.6 |
GaTe (mp-542812) | <0 0 1> | <1 1 1> | 297.6 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 238.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 238.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 309.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 309.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 309.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 59.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 309.2 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 274.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 171.8 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 238.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 137.4 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 171.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 274.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 137.4 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 238.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 178.5 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 145.8 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 178.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 274.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 291.6 |
Au (mp-81) | <1 1 1> | <1 0 0> | 240.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 240.5 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 309.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 238.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 274.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 48.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 34.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 171.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 59.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 145.8 |
BN (mp-984) | <0 0 1> | <1 1 0> | 291.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 309.2 |
C (mp-66) | <1 1 0> | <1 1 0> | 145.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 297.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 274.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 274.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 274.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 171.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 309.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 340.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 309.2 |
C (mp-48) | <1 0 0> | <1 0 0> | 309.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 171.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 309.2 |
WS2 (mp-224) | <1 1 0> | <1 1 1> | 238.1 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 206.2 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 206.2 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 274.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
330 | 149 | 149 | 0 | 0 | 0 |
149 | 330 | 149 | 0 | 0 | 0 |
149 | 149 | 330 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -1.3 | -1.3 | 0 | 0 | 0 |
-1.3 | 4.2 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 4.2 | 0 | 0 | 0 |
0 | 0 | 0 | 26.2 | 0 | 0 |
0 | 0 | 0 | 0 | 26.2 | 0 |
0 | 0 | 0 | 0 | 0 | 26.2 |
Shear Modulus GV59 GPa |
Bulk Modulus KV209 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR209 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH209 GPa |
Elastic Anisotropy0.95 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoMgHg2 (mp-977369) | 0.0000 | 0.000 | 3 |
SmDyRh2 (mp-972650) | 0.0000 | 0.000 | 3 |
MnBe2Pt (mp-864944) | 0.0000 | 0.000 | 3 |
LiZn2Pd (mp-867250) | 0.0000 | 0.000 | 3 |
Hf2TcRu (mp-867327) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
K3Ho (mp-982663) | 0.0000 | 0.590 | 2 |
Tl3Zn (mp-981380) | 0.0000 | 0.130 | 2 |
Si3Ru (mp-978509) | 0.0000 | 0.564 | 2 |
Li3Pu (mp-977299) | 0.0000 | 1.052 | 2 |
Li3Pr (mp-976321) | 0.0000 | 0.192 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.469 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.136 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv V_pv |
Final Energy/Atom-9.2500 eV |
Corrected Energy-37.0000 eV
-37.0000 eV = -37.0000 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)