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-1.975 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.124 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiP(HO2)2 + Fe2P2H4O9 + H2O |
Band Gap3.580 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 203.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 305.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 117.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 128.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 305.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 254.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 152.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 305.6 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 256.2 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 101.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 294.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 128.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 128.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 196.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 203.7 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 98.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 50.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 152.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 101.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 101.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 254.7 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 294.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 305.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 117.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 254.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 254.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 98.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 235.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 98.1 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 221.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 305.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 305.6 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 235.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 235.1 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 235.1 |
C (mp-66) | <1 0 0> | <1 0 1> | 128.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 235.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 153.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 254.7 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 98.1 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 294.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 305.6 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 256.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 305.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 254.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 128.1 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 294.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 152.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 128.1 |
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 |
---|---|---|---|
V4P2O13 (mp-768034) | 0.7292 | 0.023 | 3 |
NaP(HO2)2 (mp-24109) | 0.6452 | 0.000 | 4 |
Na2P2H14O13 (mp-720334) | 0.6640 | 0.017 | 4 |
P2H4RhO9 (mp-733876) | 0.5978 | 0.142 | 4 |
ZnPH3O5 (mp-707311) | 0.6588 | 0.011 | 4 |
CaAs(HO)7 (mp-24359) | 0.6548 | 0.015 | 4 |
Na2ZnP2(H5O6)2 (mp-707459) | 0.5505 | 0.016 | 5 |
LiMnP2(HO4)2 (mp-851077) | 0.5703 | 0.032 | 5 |
LiMnPH2O5 (mp-763846) | 0.4707 | 0.249 | 5 |
Li2CrP4(H4O5)4 (mp-763724) | 0.5486 | 0.054 | 5 |
LiVP2H5O9 (mp-774186) | 0.2227 | 0.099 | 5 |
KLiMnP3HO10 (mp-764313) | 0.6735 | 0.451 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.5909 | 0.072 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P H O |
Final Energy/Atom-6.0241 eV |
Corrected Energy-469.9532 eV
-469.9532 eV = -433.7388 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 10.9320 eV (MP Advanced 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)