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 OrderingUnknown |
Formation Energy / Atom-2.207 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. |
Density3.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.704 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 246.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 265.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 176.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 353.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 138.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 246.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 207.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 309.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 221.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 132.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 207.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 246.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 353.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 239.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 246.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 265.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 353.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 353.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 259.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 164.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 221.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 164.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 265.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 276.4 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 175.7 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 246.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 309.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 309.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 309.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 265.4 |
Al (mp-134) | <1 1 0> | <0 1 0> | 265.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 176.9 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 175.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 223.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 223.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 309.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 276.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 176.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 259.8 |
C (mp-66) | <1 0 0> | <0 1 0> | 309.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 246.1 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 309.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 207.3 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 246.1 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | 138.2 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | 138.2 |
LaF3 (mp-905) | <1 0 0> | <0 1 1> | 164.1 |
GaP (mp-2490) | <1 0 0> | <0 1 1> | 246.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 207.3 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 175.7 |
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 |
---|---|---|---|
CuPO4F (mp-25380) | 0.3203 | 0.153 | 4 |
NiPO4F (mp-25589) | 0.3586 | 0.206 | 4 |
VFe(P2O7)2 (mp-767722) | 0.2792 | 0.016 | 4 |
VCr(P2O7)2 (mp-767779) | 0.2508 | 0.026 | 4 |
MnV(P2O7)2 (mp-774043) | 0.2583 | 0.020 | 4 |
As2O5 (mp-555434) | 0.6385 | 0.000 | 2 |
V5O12 (mp-776915) | 0.5251 | 0.044 | 2 |
As2O5 (mp-1788) | 0.6012 | 0.000 | 2 |
Nb2O5 (mp-776896) | 0.4978 | 0.062 | 2 |
TiP2O7 (mp-26630) | 0.2567 | 0.007 | 3 |
GeP2O7 (mp-28883) | 0.2111 | 0.000 | 3 |
MnP2O7 (mp-31982) | 0.2396 | 0.006 | 3 |
MnP2O7 (mp-771660) | 0.2289 | 0.000 | 3 |
ScP2O7 (mp-773030) | 0.2521 | 0.062 | 3 |
MgCr3Se3(SO8)3 (mp-773999) | 0.4963 | 0.000 | 5 |
MgCr3Se2(SO6)4 (mp-769544) | 0.5125 | 0.005 | 5 |
LiBS4(ClO3)4 (mp-555090) | 0.5113 | 0.005 | 5 |
VCrP2(O4F)2 (mp-765139) | 0.5174 | 0.042 | 5 |
VFeP2(O4F)2 (mp-778349) | 0.4972 | 0.032 | 5 |
CsAlBP2HO9 (mp-542129) | 0.6320 | 0.000 | 6 |
CsFeBP2HO9 (mp-761395) | 0.6772 | 0.000 | 6 |
RbGaBP2HO9 (mp-24761) | 0.7077 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.6218 | 0.000 | 6 |
RbVBP2HO9 (mp-767613) | 0.6933 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: O Ti_pv As |
Final Energy/Atom-6.8919 eV |
Corrected Energy-295.3408 eV
-295.3408 eV = -275.6767 eV (uncorrected energy) - 19.6641 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)