Final Magnetic Moment0.001 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-1.201 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.158 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4NF + WO3 |
Band Gap3.658 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 296.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 245.1 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 133.0 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 1> | 263.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 296.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 306.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 126.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 170.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 336.8 |
GaAs (mp-2534) | <1 1 1> | <1 -1 0> | 298.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 170.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 306.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 218.5 |
Te2Mo (mp-602) | <1 0 1> | <1 -1 0> | 348.4 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 213.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 285.9 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 170.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 265.5 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 319.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 285.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 122.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 204.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 336.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 133.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 218.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 336.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 204.2 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 170.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 294.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 285.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 132.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 266.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 -1> | 266.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 213.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 204.2 |
BN (mp-984) | <1 0 0> | <1 -1 -1> | 133.1 |
BN (mp-984) | <1 0 1> | <0 1 -1> | 213.4 |
BN (mp-984) | <1 1 0> | <0 1 0> | 285.9 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 310.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 306.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 170.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 336.8 |
ZnSe (mp-1190) | <1 1 1> | <1 -1 0> | 298.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 262.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 -1> | 213.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 294.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 168.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 0> | 248.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 -1 0> | 149.3 |
CdS (mp-672) | <0 0 1> | <1 -1 0> | 149.3 |
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 |
---|---|---|---|
V3(H3O5)2 (mp-627344) | 0.7308 | 0.103 | 3 |
V3(H3O5)2 (mp-627291) | 0.6894 | 0.071 | 3 |
Si2H2O3 (mp-627123) | 0.6710 | 0.611 | 3 |
Al2Si2H4O9 (mp-720262) | 0.7342 | 0.663 | 4 |
CrP(HO)5 (mp-541142) | 0.7221 | 0.013 | 4 |
CdGePH3O7 (mp-695422) | 0.7032 | 0.376 | 5 |
Na4Al2Si6ClO24 (mp-720655) | 0.7437 | 0.777 | 5 |
VPH5NO6 (mp-743872) | 0.6420 | 0.072 | 5 |
CuPH4O5F (mp-721471) | 0.7206 | 0.000 | 5 |
H12WN3O3F5 (mp-745199) | 0.7468 | 0.208 | 5 |
Mg3B2H9SO13F (mp-707774) | 0.7457 | 0.372 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: H W_pv N O F |
Final Energy/Atom-5.2167 eV |
Corrected Energy-121.2245 eV
-121.2245 eV = -114.7666 eV (uncorrected energy) - 4.3510 eV (MP Advanced Correction) - 2.1069 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)