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-1.374 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density2.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + TcO2 + N2 |
Band Gap3.307 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 352.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 352.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 156.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 156.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 110.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 274.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 174.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 311.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 110.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 274.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 78.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 313.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 87.2 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 195.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 311.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 195.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 155.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 195.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 274.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 87.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 195.8 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 195.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 155.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 220.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 156.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 195.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 261.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 195.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 195.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 352.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 116.9 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 261.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 311.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 274.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 313.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 261.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 274.1 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 195.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 313.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 311.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 261.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 156.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 195.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 313.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 233.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 352.5 |
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 |
---|---|---|---|
V2SO8 (mp-770164) | 0.5398 | 0.068 | 3 |
Si2H2O3 (mp-24431) | 0.5376 | 0.023 | 3 |
KVO3 (mp-18815) | 0.5759 | 0.000 | 3 |
LiBF4 (mp-12403) | 0.5569 | 0.000 | 3 |
Si2H6O (mp-27949) | 0.5874 | 0.050 | 3 |
BH4NF4 (mp-720391) | 0.5580 | 0.000 | 4 |
H4INO4 (mp-24087) | 0.2950 | 0.306 | 4 |
ReH4NO4 (mp-24128) | 0.1967 | 0.000 | 4 |
Sn3PO4F3 (mp-546757) | 0.5929 | 0.000 | 4 |
BeP2(HO)4 (mp-695815) | 0.4395 | 0.026 | 4 |
CrO3 (mp-779941) | 0.4889 | 0.075 | 2 |
V2O5 (mp-776344) | 0.5220 | 0.012 | 2 |
CrO3 (mp-772550) | 0.4456 | 0.058 | 2 |
CrO3 (mp-715566) | 0.6274 | 0.054 | 2 |
CrO3 (mp-510421) | 0.5554 | 0.044 | 2 |
FeBN3O3F4 (mp-631397) | 0.6998 | 0.417 | 5 |
TlZnSClO4 (mp-23146) | 0.7232 | 0.000 | 5 |
PH4N(OF)2 (mp-706976) | 0.6996 | 0.000 | 5 |
RbZnSClO4 (mp-559540) | 0.7474 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tc_pv H N O |
Final Energy/Atom-6.1992 eV |
Corrected Energy-130.2025 eV
Uncorrected energy = -123.9845 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV
Corrected energy = -130.2025 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)