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-1.315 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.751 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 |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.000 | 248.9 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 0.000 | 123.2 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.001 | 248.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 0.001 | 248.9 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 0.001 | 268.7 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.001 | 105.4 |
Au (mp-81) | <1 0 0> | <0 1 0> | 0.001 | 259.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.002 | 165.9 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 0.002 | 248.9 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.002 | 165.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.002 | 83.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.002 | 246.5 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.002 | 195.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.002 | 324.9 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.002 | 308.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.003 | 308.1 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.003 | 308.1 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.003 | 308.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.003 | 308.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.003 | 246.5 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.003 | 308.1 |
SiC (mp-11714) | <1 1 0> | <0 1 1> | 0.003 | 268.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.003 | 259.9 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.003 | 165.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.003 | 308.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.004 | 184.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.004 | 308.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.004 | 308.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 0.004 | 248.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.005 | 324.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.005 | 184.9 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.005 | 165.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 0.005 | 324.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.005 | 308.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 0.005 | 324.9 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 0.006 | 123.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.006 | 308.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.006 | 308.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.006 | 308.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.007 | 165.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.007 | 324.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.007 | 248.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.007 | 246.5 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.008 | 184.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.008 | 195.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.008 | 184.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.008 | 184.9 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.008 | 130.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.008 | 308.1 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 0.010 | 268.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
9 | 3 | 1 | 0 | 0 | 0 |
3 | 1 | 1 | 0 | 0 | 0 |
1 | 1 | 2 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
207.6 | -393.2 | 61.7 | 0 | 0 | 0 |
-393.2 | 1596.4 | -447.9 | 0 | 0 | 0 |
61.7 | -447.9 | 675.6 | 0 | 0 | 0 |
0 | 0 | 0 | 1185.5 | 0 | 0 |
0 | 0 | 0 | 0 | 767.2 | 0 |
0 | 0 | 0 | 0 | 0 | 446.2 |
Shear Modulus GV1 GPa |
Bulk Modulus KV2 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH2 GPa |
Elastic Anisotropy5.94 |
Poisson's Ratio0.24 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.65 | 0.00 | 0.00 |
0.00 | 3.41 | 0.00 |
0.00 | 0.00 | 2.79 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.29 | 0.00 | 0.00 |
0.00 | 16.13 | 0.00 |
0.00 | 0.00 | 3.60 |
Polycrystalline dielectric constant
εpoly∞
2.95
|
Polycrystalline dielectric constant
εpoly
7.67
|
Refractive Index n1.72 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlGeF3 (mp-998712) | 0.5665 | 0.028 | 3 |
NaClO3 (mp-630949) | 0.5677 | 0.560 | 3 |
SeOF2 (mp-27367) | 0.4901 | 0.000 | 3 |
PHF2 (mp-24064) | 0.4794 | 0.115 | 3 |
NaHO (mp-626000) | 0.5644 | 0.000 | 3 |
LaNiSnH (mp-510577) | 0.6635 | 0.000 | 4 |
PrNiSnH (mp-510579) | 0.6464 | 0.000 | 4 |
NdNiSnH (mp-510580) | 0.6398 | 0.000 | 4 |
CeNiSnH (mp-643790) | 0.6431 | 0.000 | 4 |
BaHClO (mp-24565) | 0.6428 | 0.000 | 4 |
IF3 (mp-29848) | 0.4537 | 0.091 | 2 |
SbBr3 (mp-27399) | 0.4750 | 0.000 | 2 |
SbBr3 (mp-570005) | 0.3857 | 0.000 | 2 |
AsF3 (mp-28027) | 0.4069 | 0.000 | 2 |
H3S (mp-1097767) | 0.4754 | 0.520 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Cl |
Final Energy/Atom-3.2874 eV |
Corrected Energy-52.5988 eV
-52.5988 eV = -52.5988 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)