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-2.767 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. |
Density3.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.424 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
C (mp-48) | <1 0 0> | <0 0 1> | 156.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 260.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 312.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 208.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 260.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 312.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 260.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 260.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 312.8 |
GaAs (mp-2534) | <1 0 0> | <1 -1 0> | 232.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 208.5 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 0> | 232.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 312.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 260.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 156.4 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 296.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 260.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 208.5 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 99.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 260.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 223.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 312.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 260.7 |
BN (mp-984) | <1 0 0> | <1 -1 1> | 136.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 260.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 312.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 -1 -1> | 235.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 260.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 260.7 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 227.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 260.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 312.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 260.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 156.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 312.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 312.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 312.8 |
Mg (mp-153) | <1 0 0> | <0 1 -1> | 220.3 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 312.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 312.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 312.8 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 192.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 208.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 260.7 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 208.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 1> | 192.4 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 312.8 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 208.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 296.9 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 312.8 |
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 |
---|---|---|---|
Be2P2O7 (mp-779622) | 0.6989 | 0.084 | 3 |
Be2P2O7 (mp-779108) | 0.6998 | 0.019 | 3 |
LiPO3 (mp-557189) | 0.6836 | 0.001 | 3 |
Fe3(SiO4)2 (mp-850744) | 0.6492 | 0.104 | 3 |
Mn2Si4O11 (mp-768088) | 0.6858 | 0.090 | 3 |
NaSi3BO8 (mp-696416) | 0.5634 | 0.006 | 4 |
Li2Mn(Si2O5)2 (mp-849442) | 0.5368 | 0.179 | 4 |
Li2Fe(PO4)2 (mp-762755) | 0.5438 | 0.243 | 4 |
LiCu(PO3)3 (mp-758147) | 0.5091 | 0.061 | 4 |
LiCr(PO3)3 (mp-774412) | 0.5602 | 0.196 | 4 |
SiO2 (mp-561301) | 0.7221 | 0.493 | 2 |
SiO2 (mp-556537) | 0.7228 | 0.246 | 2 |
CeSe2 (mp-1087554) | 0.7434 | 0.546 | 2 |
Zn2P2HNO8 (mp-707891) | 0.6295 | 0.533 | 5 |
KLiZnP2O7 (mp-554164) | 0.7021 | 0.000 | 5 |
NaLi2B(PO4)2 (mp-1020646) | 0.7402 | 0.000 | 5 |
LiCu2P3(HO5)2 (mp-849424) | 0.6934 | 0.071 | 5 |
RbZn2P2HO8 (mp-24683) | 0.6332 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Li_sv B P O |
Final Energy/Atom-6.9391 eV |
Corrected Energy-368.0255 eV
-368.0255 eV = -346.9568 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction)
|
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)