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-2.044 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 Gap4.080 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 178.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 228.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 218.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 227.6 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 178.0 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 189.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 319.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 316.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 328.7 |
GaAs (mp-2534) | <1 0 0> | <1 -1 0> | 263.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 218.9 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 189.7 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 101.9 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 203.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 189.7 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 175.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 238.9 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 0> | 263.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 316.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 159.2 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 0> | 263.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 328.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 146.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 252.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 252.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 318.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 319.8 |
LiF (mp-1138) | <1 0 0> | <1 -1 0> | 263.8 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 316.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 238.9 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 227.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 182.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 218.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 318.5 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 -1> | 207.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 -1> | 203.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 274.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 273.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 227.6 |
GaSe (mp-1943) | <1 0 1> | <1 -1 1> | 283.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 291.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 319.8 |
BN (mp-984) | <0 0 1> | <0 1 1> | 126.5 |
BN (mp-984) | <1 0 1> | <0 1 -1> | 197.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 137.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 -1> | 263.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 316.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 318.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 273.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 146.0 |
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 |
---|---|---|---|
Ni3(PO4)4 (mp-697806) | 0.5549 | 0.240 | 3 |
Mn3(PO4)4 (mp-697730) | 0.5523 | 0.094 | 3 |
Fe3(PO4)4 (mp-31829) | 0.5477 | 0.329 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.5619 | 0.065 | 3 |
Fe3(PO4)4 (mp-697810) | 0.5619 | 0.329 | 3 |
Ga2P3H11O13 (mp-721075) | 0.4509 | 0.023 | 4 |
FeP3(H2O3)3 (mp-746690) | 0.4686 | 0.178 | 4 |
Al2P3H11O13 (mp-605108) | 0.4642 | 0.013 | 4 |
FeP(H2O3)2 (mp-542760) | 0.4984 | 0.172 | 4 |
AlP(H2O3)2 (mp-24398) | 0.5100 | 0.025 | 4 |
Cr19O48 (mp-850874) | 0.6193 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.7039 | 0.085 | 2 |
Cr5O12 (mp-19575) | 0.6197 | 0.142 | 2 |
Zn2FeP2(H2O3)4 (mp-743572) | 0.5031 | 0.082 | 5 |
Fe2P2H9NO11 (mp-541027) | 0.4620 | 0.159 | 5 |
NiP3H12NO7 (mp-566355) | 0.4781 | 0.164 | 5 |
LiVSO4F3 (mp-769603) | 0.4793 | 0.088 | 5 |
CoP3H12NO7 (mp-604979) | 0.4833 | 0.164 | 5 |
NaNi3P4H8NO16 (mp-761432) | 0.5467 | 0.052 | 6 |
FeBP2H5NO9 (mp-766957) | 0.3657 | 0.100 | 6 |
VBP2H5NO9 (mp-25798) | 0.3873 | 0.000 | 6 |
AlBP2H5NO9 (mp-24757) | 0.3904 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.5674 | 0.025 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.5663 | 0.050 | 7 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7144 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6806 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d B P H N O |
Final Energy/Atom-6.3926 eV |
Corrected Energy-255.5610 eV
-255.5610 eV = -242.9198 eV (uncorrected energy) - 12.6412 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)