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-0.630 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.772 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. |
Density1.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn7P6(HO6)4 + MnP2(H4O5)2 + Mn2P2O7 + H4C + C |
Band Gap3.156 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 MauguinP2/c [13] |
Hall-P 2yc |
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) | <0 0 1> | <0 0 1> | 269.2 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 125.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 269.2 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 250.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 269.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 179.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 269.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 179.5 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 269.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 179.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 269.2 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 250.7 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 269.2 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 179.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 219.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 269.2 |
SiC (mp-11714) | <1 0 0> | <1 0 -1> | 125.3 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 269.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 269.2 |
C (mp-48) | <1 0 0> | <1 0 -1> | 250.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 269.2 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 168.7 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 269.2 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 182.2 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 269.2 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 269.2 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 219.7 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 269.2 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 -1> | 125.3 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 269.2 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbCl3O (mp-27815) | 0.7095 | 0.008 | 3 |
WCl3O (mp-565978) | 0.6978 | 0.245 | 3 |
NbCl3O (mp-556422) | 0.7097 | 0.000 | 3 |
Co(ClO)2 (mp-1069855) | 0.6701 | 0.529 | 3 |
MnC4BrO4 (mp-683660) | 0.3810 | 0.530 | 4 |
ReC4IO4 (mp-621953) | 0.4848 | 0.139 | 4 |
MnC5(O2F)2 (mp-566804) | 0.5374 | 0.732 | 4 |
TcC4IO4 (mp-662721) | 0.4630 | 0.100 | 4 |
MnC4IO4 (mp-653788) | 0.5177 | 0.549 | 4 |
K2PtC4(BrN2)2 (mp-568299) | 0.7489 | 0.225 | 5 |
H3Ru3C10ClO9 (mp-707771) | 0.7302 | 0.255 | 5 |
Ge2RuC4(Cl3O2)2 (mp-652274) | 0.7003 | 0.109 | 5 |
MnH8C2S2(NO2)2 (mp-767297) | 0.7374 | 0.232 | 6 |
CoH6C2S2N2O3 (mp-743619) | 0.6453 | 0.202 | 6 |
NaH4CSNO2 (mp-721712) | 0.6133 | 0.064 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv P H C O |
Final Energy/Atom-6.7354 eV |
Corrected Energy-511.4450 eV
Uncorrected energy = -484.9490 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.668 eV/atom x 6.0 atoms) = -10.0080 eV
Corrected energy = -511.4450 eV
|
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)