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-1.806 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. |
Density1.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.189 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 313.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 170.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 262.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 65.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 313.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 269.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 156.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 262.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 209.0 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 300.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 262.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 313.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 255.0 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 251.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 65.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 328.5 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 225.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 261.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 170.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 262.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 323.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 261.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 209.0 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 300.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 255.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 269.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 197.1 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 269.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 75.1 |
BN (mp-984) | <0 0 1> | <1 0 1> | 251.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 197.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 261.2 |
BN (mp-984) | <1 1 0> | <0 1 1> | 300.3 |
BN (mp-984) | <1 1 1> | <0 1 1> | 300.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 131.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 209.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 262.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 262.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 150.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 313.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 150.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 328.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 313.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 225.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 65.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 313.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 328.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 65.7 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.02 | 0.00 | 0.00 |
0.00 | 2.00 | 0.00 |
0.00 | 0.00 | 2.17 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.41 | 0.00 | 0.00 |
0.00 | 4.54 | 0.00 |
0.00 | 0.00 | 3.93 |
Polycrystalline dielectric constant
εpoly∞
2.07
|
Polycrystalline dielectric constant
εpoly
4.29
|
Refractive Index n1.44 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SnSO4 (mp-645709) | 0.5842 | 0.004 | 3 |
Si3CCl8 (mp-28813) | 0.5778 | 0.067 | 3 |
H4BrN (mp-23675) | 0.5913 | 0.000 | 3 |
BePbF4 (mp-672214) | 0.5462 | 0.041 | 3 |
H4NF (mp-730190) | 0.5578 | 0.032 | 3 |
BH4NF4 (mp-720391) | 0.5600 | 0.000 | 4 |
SnS2(O3F)2 (mp-554599) | 0.5898 | 0.005 | 4 |
H4NClO4 (mp-698084) | 0.4099 | 0.350 | 4 |
PHOF2 (mp-698060) | 0.5338 | 0.011 | 4 |
H5N2ClO4 (mp-24370) | 0.5908 | 0.455 | 4 |
H34C19 (mp-866659) | 0.6392 | 0.060 | 2 |
Si3Cl8 (mp-27189) | 0.6555 | 0.016 | 2 |
H34C19 (mp-30168) | 0.6569 | 0.055 | 2 |
SiBr2 (mp-504902) | 0.6292 | 0.039 | 2 |
SiI2 (mp-541053) | 0.6192 | 0.026 | 2 |
TlZnSClO4 (mp-23146) | 0.6548 | 0.000 | 5 |
LiH5S(NO2)2 (mp-504426) | 0.6409 | 0.088 | 5 |
PH8N2O3F (mp-24157) | 0.6459 | 0.000 | 5 |
RbZnSClO4 (mp-559540) | 0.6614 | 0.000 | 5 |
MoH8S2(NO)2 (mp-25087) | 0.5406 | 0.115 | 5 |
H8C3SN(OF)3 (mp-23777) | 0.6954 | 0.245 | 6 |
BH11C4NClF4 (mp-559235) | 0.6834 | 0.113 | 6 |
Rb2LiC3S3(OF)9 (mp-555189) | 0.7468 | 0.122 | 6 |
BH11C4BrNF4 (mp-554318) | 0.6937 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H N O F |
Final Energy/Atom-5.5720 eV |
Corrected Energy-233.5149 eV
Uncorrected energy = -222.8789 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 4.0 atoms) = -1.4440 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Corrected energy = -233.5149 eV
|
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)