Final Magnetic Moment0.004 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-1.200 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density1.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAsH18N3O7 + H2O + As2O3 + N2 |
Band Gap3.629 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 272.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 205.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 137.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 249.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 312.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 272.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 185.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 263.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 278.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 312.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 92.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 205.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 92.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 285.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 92.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 278.3 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 185.5 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 272.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 197.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 272.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 263.8 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 272.5 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 272.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 66.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 197.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 66.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 312.3 |
Al (mp-134) | <1 1 0> | <1 0 1> | 92.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 113.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 131.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 285.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 312.3 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 185.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 278.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 278.3 |
TeO2 (mp-2125) | <1 1 1> | <1 0 0> | 205.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 124.9 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 249.9 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 249.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 285.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 205.8 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 285.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 205.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 181.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 205.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 272.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 329.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 263.8 |
C (mp-66) | <1 1 0> | <1 0 0> | 274.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 124.9 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.36 | 0.00 | 0.00 |
0.00 | 2.35 | 0.00 |
0.00 | 0.00 | 2.34 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.37 | 0.00 | 0.00 |
0.00 | 4.78 | 0.00 |
0.00 | 0.00 | 9.92 |
Polycrystalline dielectric constant
εpoly∞
2.35
|
Polycrystalline dielectric constant
εpoly
6.69
|
Refractive Index n1.53 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KGa2Cl7 (mp-680577) | 0.5794 | 0.005 | 3 |
H8(NO2)3 (mp-676050) | 0.4996 | 0.712 | 3 |
Te(S2O7)2 (mp-752443) | 0.5062 | 0.003 | 3 |
As2SO6 (mp-27230) | 0.5972 | 0.000 | 3 |
Li2Cr3O10 (mp-772426) | 0.5316 | 0.094 | 3 |
PH9(NO2)2 (mp-720644) | 0.4623 | 0.002 | 4 |
H6S(NO2)2 (mp-23991) | 0.5117 | 0.086 | 4 |
PH6NO4 (mp-604120) | 0.4966 | 0.053 | 4 |
PH6NO4 (mp-757388) | 0.4668 | 0.043 | 4 |
H13Se2N3O8 (mp-697645) | 0.4898 | 0.145 | 4 |
SO3 (mp-561397) | 0.6531 | 0.004 | 2 |
SeO3 (mp-27519) | 0.6524 | 0.019 | 2 |
Re2O7 (mvc-7040) | 0.6295 | 0.039 | 2 |
SO3 (mp-2414) | 0.6308 | 0.000 | 2 |
P2O5 (mp-2452) | 0.6714 | 0.000 | 2 |
CSCl(OF)3 (mp-558648) | 0.5171 | 0.081 | 5 |
PS2N(Cl3O2)2 (mp-559879) | 0.5999 | 0.127 | 5 |
PH4SNO2 (mp-695948) | 0.5073 | 0.001 | 5 |
H8CN2(ClO5)2 (mp-560730) | 0.6077 | 0.541 | 5 |
PH5NO3F (mp-24712) | 0.5166 | 0.003 | 5 |
ZnP2H15C4NO8 (mp-849786) | 0.5362 | 0.066 | 6 |
H10C5S2N2(O2F3)2 (mp-708184) | 0.6437 | 0.311 | 6 |
H8C3SN(OF)3 (mp-23777) | 0.6120 | 0.245 | 6 |
LiC2S2N(O2F3)2 (mp-557395) | 0.5669 | 0.217 | 6 |
SnPH5NO4F (mp-698068) | 0.6371 | 0.006 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.7115 | 0.041 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As H N O |
Final Energy/Atom-5.2821 eV |
Corrected Energy-264.7790 eV
-264.7790 eV = -253.5423 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)