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 OrderingAFM |
Formation Energy / Atom-2.612 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4Mn3P4O15 + NaPO3 |
Band Gap4.202 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 0 1> | 103.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 310.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 241.1 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 143.3 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 193.7 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 297.4 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 84.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 206.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 172.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 172.2 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 169.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 206.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 172.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 310.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 172.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 103.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 254.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 344.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 275.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 224.7 |
CdS (mp-672) | <0 0 1> | <1 -1 0> | 322.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 239.3 |
CdS (mp-672) | <1 1 1> | <1 -1 1> | 209.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 344.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 68.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 -1> | 198.3 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 299.6 |
TePb (mp-19717) | <1 1 0> | <0 1 -1> | 297.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 254.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 215.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 299.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 224.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 299.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 172.2 |
Al (mp-134) | <1 1 0> | <0 1 -1> | 297.4 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 139.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 254.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 -1 1> | 139.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 172.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 250.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 215.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 310.0 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 299.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 271.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 224.7 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 229.4 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 305.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 275.6 |
Te2W (mp-22693) | <1 1 1> | <1 -1 -1> | 229.4 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 0> | 258.2 |
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 |
---|---|---|---|
LaWN3 (mp-989633) | 0.5823 | 0.011 | 3 |
LaMoN3 (mp-989631) | 0.5864 | 0.000 | 3 |
SrReN3 (mp-989623) | 0.5366 | 0.000 | 3 |
K5V3O10 (mp-556791) | 0.5625 | 0.000 | 3 |
Mn4(PO4)3 (mp-32010) | 0.5603 | 0.142 | 3 |
NaInP2O7 (mp-6290) | 0.4574 | 0.000 | 4 |
Na2CoP2O7 (mp-1013577) | 0.2378 | 0.022 | 4 |
Li3Ti3(PO4)4 (mp-758357) | 0.4799 | 0.111 | 4 |
NaVP2O7 (mp-25165) | 0.4465 | 0.049 | 4 |
CaCoP2O7 (mp-18776) | 0.4436 | 0.008 | 4 |
Li2V2Sn(PO4)3 (mp-771573) | 0.4689 | 0.159 | 5 |
Li7FeCo3(PO4)6 (mp-780179) | 0.4835 | 0.127 | 5 |
Li7Cr3Fe(PO4)6 (mp-780107) | 0.4923 | 1.539 | 5 |
Li3MnV(PO4)3 (mp-779371) | 0.4972 | 0.117 | 5 |
Li3MnV(PO4)3 (mp-779177) | 0.5229 | 0.055 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.5779 | 0.031 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.5696 | 0.029 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.5754 | 0.025 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.5555 | 0.033 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.5653 | 0.034 | 6 |
Na2Ca4ZrNbSi4O17F (mp-6903) | 0.6921 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6777 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Mn_pv P O |
Final Energy/Atom-6.8334 eV |
Corrected Energy-353.9104 eV
Uncorrected energy = -328.0024 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -353.9104 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)