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-1.378 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density1.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiCl4 + Si |
Band Gap2.020 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 |
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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 1 0> | 222.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 166.7 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 187.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 277.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 347.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 318.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 206.7 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 222.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 333.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 222.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 222.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 231.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 113.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 111.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 113.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 222.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 99.2 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 103.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 115.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 231.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 103.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 231.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 202.7 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 222.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 86.9 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 187.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 318.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 144.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 222.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 318.5 |
BN (mp-984) | <1 0 0> | <0 1 1> | 313.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 222.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 231.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 222.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 222.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 222.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 289.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 318.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 260.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 260.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 289.5 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 250.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 289.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 222.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 115.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 115.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 231.6 |
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 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.02631 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.02631 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.51 | 0.00 | 0.00 |
0.00 | 2.48 | 0.00 |
0.00 | 0.00 | 3.73 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.89 | 0.00 | 0.00 |
0.00 | 2.82 | 0.00 |
0.00 | 0.00 | 4.95 |
Polycrystalline dielectric constant
εpoly∞
2.91
|
Polycrystalline dielectric constant
εpoly
3.56
|
Refractive Index n1.70 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H4BrN (mp-23675) | 0.3873 | 0.000 | 3 |
H4BrN (mp-36248) | 0.4254 | 0.011 | 3 |
H4IN (mp-643062) | 0.4095 | 0.000 | 3 |
SiH3F (mp-28289) | 0.3417 | 0.024 | 3 |
C(ClF)2 (mp-22966) | 0.4262 | 0.015 | 3 |
BP(IBr)3 (mp-567433) | 0.4693 | 0.000 | 4 |
PCl2OF (mp-557522) | 0.4813 | 0.000 | 4 |
SiC(ClF)3 (mp-554491) | 0.5083 | 0.311 | 4 |
KBCF6 (mp-559721) | 0.5450 | 0.200 | 4 |
H4NClO4 (mp-698084) | 0.4765 | 0.350 | 4 |
SiBr2 (mp-504902) | 0.2392 | 0.039 | 2 |
SiI3 (mp-29109) | 0.3051 | 0.000 | 2 |
SiI2 (mp-541053) | 0.2641 | 0.026 | 2 |
SiBr3 (mp-1078181) | 0.2929 | 0.004 | 2 |
SiI3 (mp-1078195) | 0.3056 | 0.000 | 2 |
FeH24C8(NCl2)2 (mp-600165) | 0.6580 | 0.132 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.5311 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.6506 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.5372 | 0.554 | 5 |
AgH4WS4N (mp-643431) | 0.6294 | 0.020 | 5 |
BH11C4NClF4 (mp-559235) | 0.7214 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.7236 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Cl |
Final Energy/Atom-4.0222 eV |
Corrected Energy-53.1782 eV
Uncorrected energy = -48.2662 eV
Composition-based energy adjustment (-0.614 eV/atom x 8.0 atoms) = -4.9120 eV
Corrected energy = -53.1782 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)