Final Magnetic Moment0.000 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-1.609 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density2.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2H12(SeO5)3 |
Band Gap4.640 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 MauguinP31c [159] |
HallP 3 2c |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 299.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 210.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 299.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 172.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 210.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 122.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 280.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 280.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 172.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 280.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 122.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 172.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 172.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 280.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 70.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 299.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 210.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 280.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 280.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 70.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 244.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 199.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 70.1 |
Al (mp-134) | <1 0 0> | <1 0 1> | 244.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 280.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 299.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 280.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 210.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 280.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 280.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 172.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 299.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 172.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 172.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 280.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 70.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 299.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 210.3 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 70.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 172.9 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 172.9 |
Si (mp-149) | <1 1 1> | <0 0 1> | 210.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 210.3 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 280.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 299.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 210.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 280.4 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 280.4 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H5IO6 (mp-27773) | 0.7153 | 0.016 | 3 |
Cd(CO2)2 (mp-555064) | 0.7387 | 0.071 | 3 |
H5IO6 (mp-625890) | 0.7270 | 0.046 | 3 |
H5IO6 (mp-625256) | 0.5847 | 0.032 | 3 |
RuS3Cl8 (mp-29568) | 0.7284 | 0.000 | 3 |
ZnH2(CO2)2 (mp-709039) | 0.5877 | 0.122 | 4 |
Al2H12(SeO5)3 (mp-707424) | 0.5145 | 0.000 | 4 |
AlH12(NO5)3 (mp-699485) | 0.5843 | 0.004 | 4 |
HgTe(H2O3)2 (mp-605347) | 0.5542 | 0.040 | 4 |
MgH6(CO3)2 (mp-556127) | 0.5320 | 0.083 | 4 |
SbH6C(NCl2)3 (mp-703545) | 0.6344 | 0.001 | 5 |
VH10S2(NO4)2 (mp-743676) | 0.5544 | 0.249 | 5 |
ZrH14C2(N4F3)2 (mp-722263) | 0.5181 | 0.064 | 5 |
CaH16C4(NO)10 (mp-721699) | 0.5506 | 0.147 | 5 |
MgH10C4(N2O3)2 (mp-698365) | 0.6242 | 0.050 | 5 |
CrCo3H24C6(N10O11)3 (mp-744721) | 0.5999 | 0.638 | 6 |
MgH24C6N12(ClO6)2 (mp-707907) | 0.7006 | 0.217 | 6 |
SiH18C2N8(OF3)2 (mp-766429) | 0.5810 | 0.088 | 6 |
MnH18C4N8(ClO)4 (mp-735514) | 0.7247 | 0.082 | 6 |
MgH40C10Br2(N2O)10 (mp-707720) | 0.6877 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al H Se O |
Final Energy/Atom-5.3759 eV |
Corrected Energy-365.1238 eV
-365.1238 eV = -344.0551 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction)
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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)