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-0.114 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density4.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAs2Se3 |
Band Gap1.541 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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <0 1 0> | 218.7 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 141.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 141.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 296.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 165.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 247.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 345.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 345.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 345.9 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 247.0 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 247.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 345.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 197.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 247.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 165.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 345.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 345.9 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 221.1 |
Si (mp-149) | <1 1 0> | <0 0 1> | 296.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 247.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 345.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 247.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 197.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 247.0 |
C (mp-66) | <1 0 0> | <0 1 0> | 218.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 345.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 296.5 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 345.9 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 247.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 345.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 -1> | 143.9 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 148.2 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 218.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 273.3 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 247.0 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 247.0 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 345.9 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 247.0 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 147.4 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 247.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 247.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | 273.3 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 247.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 345.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 1> | 147.4 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 345.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 247.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 1> | 165.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 165.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
60 | 3 | 13 | 0 | 0 | 0 |
3 | 5 | 0 | 0 | -1 | 0 |
13 | 0 | 11 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | -0 |
0 | -1 | 1 | 0 | 17 | 0 |
0 | 0 | 0 | -0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.8 | -13.3 | -25.8 | 0 | 0.2 | 0 |
-13.3 | 223.1 | 14.2 | 0 | 10.8 | 0 |
-25.8 | 14.2 | 116.5 | 0 | -3.7 | 0 |
0 | 0 | 0 | 4838.2 | 0 | 472.5 |
0.2 | 10.8 | -3.7 | 0 | 60.7 | 0 |
0 | 0 | 0 | 472.5 | 0 | 359.1 |
Shear Modulus GV8 GPa |
Bulk Modulus KV12 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR3 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy44.35 |
Poisson's Ratio0.25 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
10.45 | 0.00 | 0.07 |
0.00 | 5.28 | 0.00 |
0.07 | 0.00 | 8.50 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.68 | 0.00 | 0.15 |
0.00 | 5.46 | 0.00 |
0.15 | 0.00 | 12.09 |
Polycrystalline dielectric constant
εpoly∞
8.08
|
Polycrystalline dielectric constant
εpoly
10.41
|
Refractive Index n2.84 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As Se |
Final Energy/Atom-4.0746 eV |
Corrected Energy-81.4913 eV
-81.4913 eV = -81.4913 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)