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-1.727 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. |
Density1.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.787 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
C (mp-66) | <1 0 0> | <0 1 1> | 128.0 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 256.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 285.2 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 285.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 143.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 71.9 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 256.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 256.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 287.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 212.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 215.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 287.6 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 267.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 267.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 215.7 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 256.7 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 267.7 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 215.7 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 256.7 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 256.7 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 267.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 215.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 287.6 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 215.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 215.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 224.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 267.7 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 267.7 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 215.7 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 215.7 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 215.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 89.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 -1> | 267.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 287.6 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 178.5 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 267.7 |
ZnTe (mp-2176) | <1 1 0> | <1 0 -1> | 267.7 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 215.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 215.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 287.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 215.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 112.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 215.7 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 215.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
2 | 1 | 1 | 0 | 0 | 0 |
1 | 1 | 0 | 0 | 0 | 0 |
1 | 0 | 1 | 0 | -0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | -0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-1216.7 | -1532.6 | 3752.4 | 0 | 3637.4 | 0 |
-1532.6 | 290.2 | 2687 | 0 | 1907.3 | 0 |
3752.4 | 2687 | -7991.3 | 0 | -8211.7 | 0 |
0 | 0 | 0 | 2524.8 | 0 | -102.2 |
3637.4 | 1907.3 | -8211.7 | 0 | -2911.1 | 0 |
0 | 0 | 0 | -102.2 | 0 | 1813.3 |
Shear Modulus GV0 GPa |
Bulk Modulus KV1 GPa |
Shear Modulus GR-0 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH0 GPa |
Bulk Modulus KVRH1 GPa |
Elastic Anisotropy-11.16 |
Poisson's Ratio0.49 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.11 | 0.00 | -0.01 |
0.00 | 2.10 | 0.00 |
-0.01 | 0.00 | 2.11 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.39 | 0.00 | -0.02 |
0.00 | 2.39 | 0.00 |
-0.02 | 0.00 | 2.42 |
Polycrystalline dielectric constant
εpoly∞
2.11
|
Polycrystalline dielectric constant
εpoly
2.40
|
Refractive Index n1.45 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H4BrN (mp-23675) | 0.4152 | 0.000 | 3 |
H4BrN (mp-36248) | 0.4330 | 0.011 | 3 |
H4IN (mp-643062) | 0.3744 | 0.000 | 3 |
SiH3F (mp-28289) | 0.4042 | 0.024 | 3 |
BNF8 (mp-4674) | 0.4070 | 0.000 | 3 |
BP(IBr)3 (mp-567433) | 0.4464 | 0.000 | 4 |
SiC(ClF)3 (mp-554491) | 0.5274 | 0.311 | 4 |
KBCF6 (mp-559721) | 0.5732 | 0.200 | 4 |
H4NClO4 (mp-698084) | 0.5382 | 0.350 | 4 |
CsB(CF4)2 (mp-505375) | 0.5492 | 0.288 | 4 |
GeCl4 (mp-30086) | 0.0498 | 0.000 | 2 |
TiCl4 (mp-30092) | 0.1086 | 0.000 | 2 |
SiH4 (mp-23739) | 0.0709 | 0.005 | 2 |
SiBr4 (mp-574086) | 0.0542 | 0.000 | 2 |
SiBr4 (mp-570285) | 0.1339 | 0.000 | 2 |
FeH24C8(NCl2)2 (mp-600165) | 0.6792 | 0.132 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.4737 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.6218 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.4725 | 0.554 | 5 |
AgH4WS4N (mp-643431) | 0.6859 | 0.020 | 5 |
BH11C4NClF4 (mp-559235) | 0.7164 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.7076 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Cl |
Final Energy/Atom-3.8147 eV |
Corrected Energy-76.2943 eV
-76.2943 eV = -76.2943 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)