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 OrderingNon-magnetic |
Formation Energy / Atom-1.281 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density2.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + Na4GeSe4 |
Band Gap2.044 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 279.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 93.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 100.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 100.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 93.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 100.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 201.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 186.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 93.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 93.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 93.1 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 137.0 |
Al (mp-134) | <1 0 0> | <1 0 1> | 196.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 279.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 279.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 93.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 186.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 93.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 201.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 279.2 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 93.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 201.0 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 186.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 279.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 93.1 |
C (mp-48) | <1 0 1> | <1 0 0> | 279.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 196.8 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 93.1 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 196.8 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 201.0 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 186.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 0> | 201.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 93.1 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 100.5 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 93.1 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 279.2 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 100.5 |
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 |
---|---|---|---|
Na2Si(H4O3)3 (mp-24369) | 0.6949 | 0.011 | 4 |
Na3SiH5O6 (mp-721564) | 0.7068 | 0.011 | 4 |
NaZn(H3O2)3 (mp-708035) | 0.7000 | 0.033 | 4 |
Na2H16O9 (mp-505185) | 0.7261 | 0.008 | 3 |
V2P2H6PbO14 (mp-744989) | 0.6450 | 0.095 | 5 |
Na2GeH16Se3O8 (mp-722266) | 0.5791 | 0.018 | 5 |
Na3PH16(SO2)4 (mp-540885) | 0.5761 | 0.013 | 5 |
Na3PH22(SO4)3 (mp-761853) | 0.7070 | 0.041 | 5 |
K2CoH2(SeO5)2 (mp-690515) | 0.6053 | 0.044 | 5 |
Mn2P2C12S(O2F3)4 (mp-581203) | 0.6858 | 0.621 | 6 |
FeH14C4NOF4 (mp-566219) | 0.6547 | 0.106 | 6 |
MnH16C4N(OF2)2 (mp-743971) | 0.7123 | 0.125 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ge_d H Se O |
Final Energy/Atom-4.6892 eV |
Corrected Energy-248.9811 eV
-248.9811 eV = -239.1490 eV (uncorrected energy) - 9.8321 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)