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-1.800 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density1.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCCl4 + CF4 |
Band Gap6.718 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 330.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 193.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 110.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 183.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 256.7 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 286.8 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 286.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 241.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 88.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 110.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 337.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 193.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 176.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 181.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 241.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 293.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 247.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 221.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 221.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 241.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 193.1 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 165.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 193.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 165.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 242.5 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 264.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 293.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 242.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 183.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 220.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 289.6 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 293.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 181.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 220.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 286.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 220.0 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 330.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 241.3 |
BN (mp-984) | <1 1 0> | <0 1 1> | 165.0 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 1> | 264.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 247.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 146.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 337.9 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 220.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 289.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 193.1 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 247.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 303.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 256.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 110.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.36585 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.32980 | 0.00000 | 0.00000 |
0.01387 | -0.02171 | 0.02365 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.36585 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.04 | 0.00 | 0.00 |
0.00 | 2.37 | 0.00 |
0.00 | 0.00 | 1.83 |
Dielectric Tensor εij (total) |
||
---|---|---|
23.57 | 0.00 | 0.00 |
0.00 | 67.44 | 0.00 |
0.00 | 0.00 | 2.12 |
Polycrystalline dielectric constant
εpoly∞
2.08
|
Polycrystalline dielectric constant
εpoly
31.05
|
Refractive Index n1.44 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ReClO3 (mp-974724) | 0.3915 | 0.000 | 3 |
MnClO3 (mp-560357) | 0.2082 | 0.448 | 3 |
VCl3O (mp-504820) | 0.5142 | 0.084 | 3 |
SiH3F (mp-28289) | 0.4514 | 0.024 | 3 |
CCl3F (mp-23071) | 0.5010 | 0.012 | 3 |
H6CIN (mp-997571) | 0.5064 | 0.058 | 4 |
SiH9C3Cl (mp-863018) | 0.5324 | 0.003 | 4 |
H10C3IN (mp-567221) | 0.3777 | 0.091 | 4 |
SClO2F (mp-554012) | 0.5253 | 0.000 | 4 |
SiC(ClF)3 (mp-554491) | 0.3234 | 0.311 | 4 |
TiCl4 (mp-30092) | 0.4713 | 0.000 | 2 |
SiH4 (mp-23739) | 0.4660 | 0.005 | 2 |
SiI3 (mp-29109) | 0.4638 | 0.000 | 2 |
SiBr4 (mp-574086) | 0.4719 | 0.000 | 2 |
SiI3 (mp-1078195) | 0.4561 | 0.000 | 2 |
RbCS(OF)3 (mp-6858) | 0.5976 | 0.114 | 5 |
FeH24C8(NCl2)2 (mp-600165) | 0.6098 | 0.139 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.4384 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.6208 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.4620 | 0.554 | 5 |
BH11C4NClF4 (mp-559235) | 0.7189 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.6812 | 0.111 | 6 |
H3CSN(ClO)2 (mp-558736) | 0.6995 | 0.455 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C Cl F |
Final Energy/Atom-4.7482 eV |
Corrected Energy-47.4823 eV
-47.4823 eV = -47.4823 eV (uncorrected energy)
|
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)