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-0.466 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density1.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH3N + Na2CN2 + H9C6N11 |
Band Gap4.281 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 MauguinPbcm [57] |
Hall-P 2c 2b |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 176.7 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 162.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 256.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 353.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 176.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 68.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 116.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 244.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 326.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 209.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 311.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 155.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 163.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 116.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 187.6 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 176.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 309.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 209.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 112.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 209.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 337.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 209.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 162.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 187.6 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 309.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 155.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 309.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 112.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 353.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 176.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 72.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 163.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 187.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 279.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 353.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 75.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 256.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 256.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 150.1 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 150.1 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 353.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 23.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 112.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 116.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 256.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 205.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 205.0 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 233.9 |
Te2W (mp-22693) | <1 1 1> | <0 1 1> | 220.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 46.6 |
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 |
---|---|---|---|
NbBr3O (mp-606393) | 0.6777 | 0.000 | 3 |
VNCl4 (mp-27868) | 0.5309 | 0.210 | 3 |
Ti(NCl)3 (mp-573567) | 0.6189 | 0.123 | 3 |
W2NCl8 (mp-570568) | 0.5388 | 0.000 | 3 |
AgH9O5 (mp-769296) | 0.6569 | 0.079 | 3 |
MoH2Cl2O3 (mp-743614) | 0.6611 | 0.029 | 4 |
WSNCl5 (mp-558716) | 0.4574 | 0.041 | 4 |
SbH(OF3)2 (mp-772040) | 0.6606 | 0.041 | 4 |
MnC5(O2F)2 (mp-566804) | 0.7439 | 0.732 | 4 |
Re2Te4Cl22O (mp-653823) | 0.6939 | 0.045 | 4 |
HgN3 (mp-636839) | 0.6590 | 0.277 | 2 |
SbN9 (mp-510350) | 0.7426 | 0.245 | 2 |
H2RuC3(ClO2)2 (mp-758659) | 0.6906 | 0.052 | 5 |
H6Os5Pt2(CO)17 (mp-720469) | 0.7181 | 0.235 | 5 |
BiH3Ru3(CO)9 (mp-707319) | 0.7096 | 0.220 | 5 |
GeW2C10(BrO5)2 (mp-704542) | 0.7487 | 0.488 | 5 |
Rb2FeH2C5(N3O)2 (mp-735584) | 0.6730 | 0.442 | 6 |
K3HRhC5N5O (mp-697108) | 0.5710 | 0.099 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv H C N |
Final Energy/Atom-6.4026 eV |
Corrected Energy-130.9391 eV
Uncorrected energy = -128.0511 eV
Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV
Corrected energy = -130.9391 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)