Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.276 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.155 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaB(SO4)2 + Mn2(SO4)3 + B2O3 + Na4Mn2O5 |
Band Gap1.400 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 0> | 159.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 187.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 112.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 319.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 149.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 243.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 319.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 299.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 319.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 187.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 299.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 337.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 255.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 319.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 149.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 149.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 224.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 255.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 255.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 149.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 262.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 319.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 337.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 225.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 319.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 191.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 262.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 319.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 225.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 255.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 304.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 262.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 1> | 225.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 335.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 149.9 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 335.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 224.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 239.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 262.3 |
BN (mp-984) | <1 1 0> | <1 1 1> | 267.3 |
BN (mp-984) | <1 1 1> | <1 1 1> | 267.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 1> | 225.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 262.3 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 255.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 187.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 74.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 127.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 337.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 319.1 |
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 |
---|---|---|---|
ReHg2O5 (mp-667291) | 0.7409 | 0.000 | 3 |
CuSeO4 (mp-554040) | 0.7311 | 0.000 | 3 |
Li2Mo(PO4)2 (mp-540296) | 0.6786 | 0.063 | 4 |
LiSn10(PO4)7 (mp-765193) | 0.6501 | 0.086 | 4 |
MgVPO5 (mvc-3281) | 0.6773 | 0.217 | 4 |
MnZnPO5 (mvc-3247) | 0.5275 | 0.029 | 4 |
Li2Mo(PO4)2 (mp-540435) | 0.6706 | 0.069 | 4 |
Na3Mn2P2(CO7)2 (mp-769540) | 0.3809 | 0.045 | 5 |
Na2CoCSO7 (mp-773380) | 0.3830 | 0.034 | 5 |
Na2FeBAsO7 (mp-771805) | 0.3704 | 0.251 | 5 |
Na2FeBPO7 (mp-771801) | 0.3522 | 0.266 | 5 |
Na2GaPCO7 (mp-768120) | 0.3788 | 0.000 | 5 |
Li12Mn3VP4(CO7)4 (mp-767666) | 0.7015 | 0.054 | 6 |
Li6MnNiP2(CO7)2 (mp-767293) | 0.6934 | 0.046 | 6 |
NaLiMnPCO7 (mp-763833) | 0.5509 | 0.062 | 6 |
CdRe2H8C2(N2O5)2 (mp-733848) | 0.6620 | 0.016 | 6 |
CuP2H8CN2O5 (mp-24145) | 0.6607 | 0.288 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Mn_pv B S O |
Final Energy/Atom-6.4404 eV |
Corrected Energy-168.5292 eV
Uncorrected energy = -154.5692 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -168.5292 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)