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-2.625 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.407 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 1> | 140.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 212.5 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 288.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 240.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 242.2 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 288.2 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 288.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 283.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 217.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 217.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 144.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 283.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 283.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 192.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 283.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 289.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 217.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 212.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 289.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 288.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 289.8 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 192.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 194.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 144.9 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 140.2 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 192.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 288.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 289.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 212.5 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 289.8 |
C (mp-66) | <1 1 0> | <1 0 -1> | 288.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 217.4 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 288.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 283.3 |
Mg (mp-153) | <1 1 0> | <1 0 -1> | 288.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 291.2 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 283.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 217.4 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 192.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 289.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 -1> | 120.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 144.9 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 212.5 |
SiC (mp-11714) | <0 0 1> | <1 0 -1> | 192.1 |
SiC (mp-11714) | <1 0 0> | <1 0 -1> | 96.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 144.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 140.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 283.3 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 144.9 |
Si (mp-149) | <1 1 0> | <0 0 1> | 212.5 |
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 |
---|---|---|---|
V(PO3)3 (mp-767740) | 0.3552 | 0.050 | 3 |
V3(P3O10)2 (mp-32504) | 0.3174 | 0.023 | 3 |
V3(P3O10)2 (mp-32524) | 0.3353 | 0.027 | 3 |
Fe3(P3O10)2 (mp-31877) | 0.3326 | 0.169 | 3 |
Co3(P3O10)2 (mp-31597) | 0.3117 | 0.131 | 3 |
LiV2P5O16 (mp-763572) | 0.1338 | 0.096 | 4 |
LiCr2P5O16 (mp-778625) | 0.1802 | 0.063 | 4 |
RbGa2P5O16 (mp-558390) | 0.0932 | 0.000 | 4 |
LiFe2P5O16 (mp-762627) | 0.1073 | 0.278 | 4 |
CsV2P5O16 (mp-541176) | 0.1587 | 0.001 | 4 |
Nb2O5 (mp-776896) | 0.7413 | 0.059 | 2 |
As2O5 (mp-555434) | 0.7369 | 0.004 | 2 |
As2O5 (mp-1788) | 0.7269 | 0.000 | 2 |
MgCr3Se2(SO6)4 (mp-769544) | 0.6132 | 0.126 | 5 |
LiMnP3HO10 (mp-763744) | 0.5877 | 0.199 | 5 |
LiVP3HO10 (mp-763631) | 0.6091 | 0.080 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.5928 | 0.180 | 5 |
CsGaP3HO10 (mp-703308) | 0.5639 | 0.000 | 5 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6803 | 0.030 | 6 |
RbScBP2HO9 (mp-23809) | 0.7457 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6294 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.7074 | 0.000 | 6 |
CsFeBP2HO9 (mp-761395) | 0.7096 | 0.118 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ga_d P O |
Final Energy/Atom-6.8730 eV |
Corrected Energy-352.3753 eV
-352.3753 eV = -329.9020 eV (uncorrected energy) - 22.4733 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)