Final Magnetic Moment0.001 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-1.596 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density1.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2PHO5 + P3H30N7O12 + Mg3(PO4)2 + H2O |
Band Gap4.824 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 MauguinPmn21 [31] |
HallP 2ac 2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 172.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 271.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 243.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 227.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 215.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 129.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 206.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 172.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 271.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 129.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 238.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 301.0 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 243.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 90.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 215.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 238.9 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 215.0 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 215.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 181.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 162.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 301.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 301.0 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 243.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 43.0 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 275.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 275.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 271.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 215.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 258.0 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 162.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 238.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 275.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 215.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 90.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 105.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 258.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 344.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 215.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 215.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 301.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 90.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 271.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 301.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 172.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 215.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 215.0 |
GaSe (mp-1943) | <1 1 0> | <0 1 1> | 243.3 |
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 |
---|---|---|---|
NiP2(H8O5)2 (mp-762025) | 0.5140 | 0.094 | 4 |
Mg3P2(H22O15)2 (mp-706658) | 0.2222 | 0.015 | 4 |
VH14SO11 (mp-541434) | 0.4333 | 0.020 | 4 |
Mg3P2(H22O15)2 (mp-698183) | 0.3889 | 0.014 | 4 |
VH14SO11 (mp-744221) | 0.4272 | 0.020 | 4 |
CoPH16NO10 (mp-762564) | 0.1510 | 0.033 | 5 |
NiPH16NO10 (mp-541755) | 0.1276 | 0.000 | 5 |
Mg3P4H48(NO15)2 (mp-24303) | 0.2107 | 0.000 | 5 |
ZnH20Se2(NO7)2 (mp-24759) | 0.3526 | 0.079 | 5 |
CoH20Se2(NO7)2 (mp-25735) | 0.3506 | 0.098 | 5 |
NaNi3P4H8NO16 (mp-761432) | 0.7014 | 0.000 | 6 |
NaMnP2H10NO10 (mp-761339) | 0.6356 | 0.017 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.6798 | 0.012 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv P H N O |
Final Energy/Atom-5.3640 eV |
Corrected Energy-325.1554 eV
-325.1554 eV = -311.1096 eV (uncorrected energy) - 14.0458 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)