Final Magnetic Moment2.995 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-1.582 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. |
Density1.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPH6NO4 + CrHO2 + H2O |
Band Gap3.780 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/m [12] |
Hall-C 2y |
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] |
---|---|---|---|
Ag (mp-124) | <1 0 0> | <0 1 0> | 193.0 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 276.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 276.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 276.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 276.8 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 133.5 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 164.2 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 276.8 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 92.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 276.8 |
Au (mp-81) | <1 0 0> | <0 1 0> | 193.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 276.8 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 289.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 276.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 276.8 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 193.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 92.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 289.6 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 162.9 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 162.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 289.6 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 289.6 |
MgF2 (mp-1249) | <1 0 0> | <0 1 1> | 189.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 184.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 276.8 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 289.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 276.8 |
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-627442) | 0.5901 | 0.093 | 3 |
Ge7H18O23 (mp-627418) | 0.6555 | 0.110 | 3 |
CoH12SO10 (mp-745190) | 0.6253 | 0.101 | 4 |
GeH12(NF2)4 (mp-707881) | 0.5815 | 0.074 | 4 |
MgP2H12O11 (mp-722397) | 0.5096 | 0.028 | 4 |
CoH8SO8 (mp-744576) | 0.6330 | 0.064 | 4 |
Zn2P2H12O11 (mp-696085) | 0.5690 | 0.021 | 4 |
CoPH21N5O7 (mp-775736) | 0.5201 | 0.010 | 5 |
NaMgP3(H4O5)2 (mp-849748) | 0.4872 | 0.000 | 5 |
CrP2H14(NO3)3 (mp-744586) | 0.2793 | 0.068 | 5 |
NaCoP3(H4O5)2 (mp-743529) | 0.4794 | 0.077 | 5 |
CrP2H13(NO5)2 (mp-743898) | 0.4243 | 0.064 | 5 |
CaH20C4S4(NO6)2 (mp-24272) | 0.6962 | 0.177 | 6 |
NiH44C12N8(ClO5)2 (mp-746343) | 0.7018 | 0.148 | 6 |
GaH20C2S2NO14 (mp-556589) | 0.6961 | 0.065 | 6 |
LiH8C2S2NO5 (mp-605006) | 0.7098 | 0.196 | 6 |
MnH16C4N(OF2)2 (mp-743971) | 0.7233 | 0.170 | 6 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.6638 | 0.215 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv P H N O |
Final Energy/Atom-5.7646 eV |
Corrected Energy-376.8838 eV
-376.8838 eV = -357.4074 eV (uncorrected energy) - 15.4504 eV (MP Anion Correction) - 4.0260 eV (MP Advanced 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)