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-1.972 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density2.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg3(PO4)2 + AlHO2 + AlPO4 + H2O |
Band Gap5.011 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <0 0 1> | <0 1 -1> | 171.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 -1> | 299.2 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 171.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 159.4 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 342.8 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 342.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 310.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 285.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 241.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 265.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 318.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 265.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 159.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 172.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 260.9 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 285.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 285.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 275.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 275.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 164.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 172.4 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 228.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 265.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 241.4 |
LiF (mp-1138) | <1 1 0> | <1 -1 1> | 164.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 172.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 199.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 214.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 241.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 318.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 -1> | 199.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 318.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 172.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 214.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 214.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 310.3 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 265.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 172.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 241.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 206.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 275.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 265.6 |
BN (mp-984) | <1 1 1> | <0 1 0> | 265.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 -1> | 171.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 -1> | 299.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 -1> | 228.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 -1> | 228.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 241.4 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 265.6 |
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 |
---|---|---|---|
Ge7H18O23 (mp-627442) | 0.6740 | 0.093 | 3 |
Ge7H18O23 (mp-627418) | 0.7331 | 0.110 | 3 |
Fe6P4H17O27 (mp-744374) | 0.3867 | 0.191 | 4 |
MgH8(ClO6)2 (mp-989229) | 0.3870 | 0.009 | 4 |
AlP(H2O3)2 (mp-24045) | 0.3839 | 0.024 | 4 |
MgP2H12O11 (mp-722397) | 0.3746 | 0.028 | 4 |
MgH8SO8 (mp-24397) | 0.3594 | 0.023 | 4 |
ZnH20S2(NO7)2 (mp-696089) | 0.3561 | 0.016 | 5 |
Mg3B2P2(H9O10)2 (mp-707392) | 0.2685 | 0.009 | 5 |
Cu2GeP2(H5O7)2 (mp-604273) | 0.3513 | 0.011 | 5 |
MnAl2P2(HO)18 (mp-541151) | 0.1184 | 0.022 | 5 |
MgFe2P2(HO)18 (mp-25521) | 0.1765 | 0.094 | 5 |
AlNiH16N(OF)6 (mp-773587) | 0.5290 | 0.024 | 6 |
NaNi3P4H8NO16 (mp-761432) | 0.4508 | 0.052 | 6 |
CaH20C4S4(NO6)2 (mp-24272) | 0.5511 | 0.177 | 6 |
NiH44C12N8(ClO5)2 (mp-746343) | 0.5445 | 0.148 | 6 |
LiH8C2S2NO5 (mp-605006) | 0.5627 | 0.196 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.7138 | 0.050 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.5610 | 0.215 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Al P H O |
Final Energy/Atom-5.7441 eV |
Corrected Energy-247.8748 eV
Uncorrected energy = -235.5088 eV
Composition-based energy adjustment (-0.687 eV/atom x 18.0 atoms) = -12.3660 eV
Corrected energy = -247.8748 eV
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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)