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-1.337 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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 ToStable |
Band Gap4.599 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 MauguinP43212 [96] |
HallP 4nw 2abw |
Point Group422 |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 319.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 192.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 251.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 256.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 94.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 287.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 283.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 160.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 283.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 319.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 128.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 160.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 88.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 251.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 351.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 88.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 64.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 224.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 283.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 96.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 160.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 177.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 32.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 88.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 224.0 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 88.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 224.0 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 64.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 94.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 128.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 88.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 160.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 160.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 160.0 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 251.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 351.9 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 88.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 94.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 287.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 160.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 224.0 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 283.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 319.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 319.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 266.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 256.0 |
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 |
---|---|---|---|
H5N2F (mp-27235) | 0.6353 | 0.148 | 3 |
PH4N3 (mp-28892) | 0.7030 | 0.000 | 3 |
GaP2I9 (mp-29817) | 0.7114 | 0.000 | 3 |
BH6N (mp-675418) | 0.6730 | 0.013 | 3 |
BH7N2 (mp-27612) | 0.6145 | 0.215 | 3 |
H4S(NO)2 (mp-642706) | 0.5472 | 0.111 | 4 |
BH3NF3 (mp-24160) | 0.6080 | 0.000 | 4 |
BH5(NF2)2 (mp-706612) | 0.6267 | 0.107 | 4 |
PH6NO4 (mp-604120) | 0.6337 | 0.053 | 4 |
H5N2ClO4 (mp-24370) | 0.5754 | 0.450 | 4 |
LiBeH5(NF2)2 (mp-721303) | 0.7224 | 0.090 | 5 |
LiH5S(NO2)2 (mp-504426) | 0.6596 | 0.086 | 5 |
RbH4SNO4 (mp-555770) | 0.7052 | 0.005 | 5 |
LiAlH16(CN)4 (mp-698470) | 0.6609 | 0.117 | 5 |
K2SiH4(NO)2 (mp-697910) | 0.6309 | 0.000 | 5 |
KLiH4S2(NO3)2 (mp-699460) | 0.6375 | 0.053 | 6 |
SiBHC3NCl2 (mp-698440) | 0.7460 | 0.908 | 6 |
H8C3SN(OF)3 (mp-23777) | 0.7326 | 0.245 | 6 |
CsLiH4S2(NO3)2 (mp-699459) | 0.6759 | 0.053 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv P H N O |
Final Energy/Atom-5.7007 eV |
Corrected Energy-233.6471 eV
-233.6471 eV = -228.0288 eV (uncorrected energy) - 5.6183 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)