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-1.603 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.093 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. |
Density3.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGeO2 + H2O |
Band Gap2.679 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 [1] |
HallP 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 0 1> | 304.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 304.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 258.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 304.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 248.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 60.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 86.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 304.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 304.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 172.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 86.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 182.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 263.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 304.2 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 263.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 186.1 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 174.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 304.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 304.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 304.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 304.2 |
BN (mp-984) | <1 0 0> | <0 1 1> | 172.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 313.2 |
BN (mp-984) | <1 1 0> | <0 1 1> | 172.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 106.1 |
Al (mp-134) | <1 0 0> | <0 1 1> | 258.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 186.1 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 263.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 187.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 124.1 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 243.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 304.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 304.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 258.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 304.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 87.2 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 248.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 263.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 186.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 248.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 250.5 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 172.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 258.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 106.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 304.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 186.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 258.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 182.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 106.1 |
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 |
---|---|---|---|
Ge7H18O23 (mp-627418) | 0.4858 | 0.110 | 3 |
NaPH4O5 (mp-720825) | 0.5960 | 0.032 | 4 |
ZnPH3O5 (mp-707311) | 0.5505 | 0.011 | 4 |
Zn2P2H12O11 (mp-696085) | 0.5624 | 0.021 | 4 |
Ca5As4(HO2)10 (mp-24436) | 0.6289 | 0.001 | 4 |
CaAs(HO)7 (mp-24359) | 0.6025 | 0.015 | 4 |
NaMgP3(H4O5)2 (mp-849748) | 0.5280 | 0.000 | 5 |
InH12S2NO12 (mp-774224) | 0.5055 | 0.011 | 5 |
Fe3P8H26NO36 (mp-743549) | 0.5440 | 0.232 | 5 |
NaCoP3(H4O5)2 (mp-743529) | 0.5178 | 0.077 | 5 |
CrP2H13(NO5)2 (mp-743898) | 0.4899 | 0.064 | 5 |
AlNiH16N(OF)6 (mp-773587) | 0.7148 | 0.024 | 6 |
CaH20C4S4(NO6)2 (mp-24272) | 0.7140 | 0.177 | 6 |
CdH20C4S4(NO6)2 (mp-24273) | 0.7256 | 0.201 | 6 |
GaH20C2S2NO14 (mp-556589) | 0.6860 | 0.065 | 6 |
AlZnH16N(OF)6 (mp-773079) | 0.7422 | 0.003 | 6 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.7326 | 0.215 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d H O |
Final Energy/Atom-5.5252 eV |
Corrected Energy-281.3640 eV
-281.3640 eV = -265.2114 eV (uncorrected energy) - 16.1527 eV (MP Anion 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)