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-2.653 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density2.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrPO4F + CrP + LiF |
Band Gap2.172 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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 1> | 136.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 136.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 115.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 146.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 150.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 209.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 219.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 104.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 225.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 104.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 219.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 300.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 292.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 300.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 230.0 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 225.1 |
Al (mp-134) | <1 1 0> | <0 1 1> | 209.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 225.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 136.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 292.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 115.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 225.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 209.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 230.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 300.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 230.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 219.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 209.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 115.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 115.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 225.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 73.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 73.2 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 1> | 104.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 115.0 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 1> | 136.3 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 1> | 136.3 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 115.0 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 225.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 73.2 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 104.8 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 230.0 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 219.7 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 219.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 292.9 |
C (mp-48) | <0 0 1> | <0 1 0> | 300.1 |
C (mp-48) | <1 1 1> | <0 1 0> | 300.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 115.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 219.7 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 219.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaAsO3 (mp-17868) | 0.5652 | 0.002 | 3 |
MgSiO3 (mp-5834) | 0.5976 | 0.026 | 3 |
MgSiO3 (mp-4321) | 0.5345 | 0.018 | 3 |
MgSiO3 (mp-1020123) | 0.5772 | 0.039 | 3 |
MgSiO3 (mp-1020115) | 0.5900 | 0.031 | 3 |
Zn3Si4(BiO7)2 (mvc-4404) | 0.4627 | 0.162 | 4 |
Mg3Si4(BiO7)2 (mvc-4272) | 0.4832 | 0.194 | 4 |
LiMnP2O7 (mp-540484) | 0.4205 | 0.143 | 4 |
LiMnP2O7 (mp-567488) | 0.4215 | 0.143 | 4 |
LiMoP2O7 (mp-18987) | 0.4829 | 0.052 | 4 |
Li2MnV(P2O7)2 (mp-764893) | 0.4972 | 0.159 | 5 |
Li2MnV(P2O7)2 (mp-779885) | 0.5028 | 0.181 | 5 |
Li2MnV(P2O7)2 (mp-778770) | 0.4971 | 0.172 | 5 |
Li2MnV(P2O7)2 (mp-850939) | 0.4610 | 0.013 | 5 |
Li2MnV(P2O7)2 (mp-774358) | 0.4924 | 0.130 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O F |
Final Energy/Atom-6.7234 eV |
Corrected Energy-439.1747 eV
-439.1747 eV = -403.4066 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 16.1040 eV (MP Advanced 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)