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-0.321 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. |
Density2.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.859 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 MauguinC2/c [15] |
Hall-C 2yc |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 1 0> | 0.001 | 227.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 0.004 | 131.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.024 | 319.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.024 | 220.1 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.024 | 220.1 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.029 | 220.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.036 | 319.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.042 | 319.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.043 | 319.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.050 | 319.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 1 0> | 0.061 | 227.2 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 0.061 | 214.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.065 | 202.3 |
C (mp-66) | <1 1 0> | <1 0 -1> | 0.071 | 107.2 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.071 | 319.3 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.082 | 75.7 |
SiC (mp-11714) | <1 1 0> | <1 0 -1> | 0.086 | 107.2 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 0.131 | 227.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 0.133 | 227.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 0.163 | 262.6 |
Ni (mp-23) | <1 1 0> | <1 1 -1> | 0.175 | 262.6 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.177 | 319.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.186 | 319.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.205 | 202.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.206 | 303.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 0.250 | 107.2 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 0.258 | 151.5 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.263 | 159.7 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.274 | 147.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.279 | 147.3 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.280 | 147.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.281 | 239.5 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.298 | 159.7 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.302 | 220.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.310 | 202.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.334 | 319.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.338 | 319.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.350 | 239.5 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.357 | 110.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.363 | 319.3 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 0.374 | 227.2 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.378 | 239.5 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 0.380 | 227.2 |
Au (mp-81) | <1 1 1> | <0 1 0> | 0.386 | 151.5 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 -1> | 0.397 | 214.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 0.402 | 214.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 0.410 | 227.2 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 -1> | 0.412 | 262.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 0.420 | 151.5 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 0.426 | 303.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
177 | 50 | 42 | 0 | 14 | 0 |
50 | 165 | 53 | 0 | 0 | 0 |
42 | 53 | 175 | 0 | -15 | 0 |
0 | 0 | 0 | 86 | 0 | -1 |
14 | 0 | -15 | 0 | 75 | 0 |
0 | 0 | 0 | -1 | 0 | 86 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.5 | -1.6 | -1.2 | 0 | -1.4 | 0 |
-1.6 | 7.1 | -1.8 | 0 | -0.1 | 0 |
-1.2 | -1.8 | 6.7 | 0 | 1.5 | 0 |
0 | 0 | 0 | 11.6 | 0 | 0.1 |
-1.4 | -0.1 | 1.5 | 0 | 13.9 | 0 |
0 | 0 | 0 | 0.1 | 0 | 11.6 |
Shear Modulus GV74 GPa |
Bulk Modulus KV89 GPa |
Shear Modulus GR71 GPa |
Bulk Modulus KR89 GPa |
Shear Modulus GVRH73 GPa |
Bulk Modulus KVRH89 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.18 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.88 | -0.00 | -0.12 |
-0.00 | 9.94 | -0.00 |
-0.12 | -0.00 | 9.79 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.10 | -0.00 | -0.11 |
-0.00 | 10.15 | -0.00 |
-0.11 | -0.00 | 10.03 |
Polycrystalline dielectric constant
εpoly∞
9.87
|
Polycrystalline dielectric constant
εpoly
10.09
|
Refractive Index n3.14 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cu2SiTe3 (mp-675120) | 0.0579 | 0.001 | 3 |
In2AsSe (mp-676682) | 0.0576 | 0.132 | 3 |
Cu2GeS3 (mp-1072589) | 0.0645 | 0.000 | 3 |
Cu2GeSe3 (mp-4728) | 0.0620 | 0.000 | 3 |
Ag2SnSe3 (mp-1096812) | 0.0664 | 0.000 | 3 |
GaFe2AgTe4 (mp-1079848) | 0.0967 | 0.411 | 4 |
MnCu2SnS4 (mp-986979) | 0.0911 | 0.000 | 4 |
ZnCu2SiTe4 (mp-1078498) | 0.0971 | 0.000 | 4 |
ZnCu2GeSe4 (mp-10824) | 0.0869 | 0.004 | 4 |
ZnCu2GeTe4 (mp-12854) | 0.0683 | 0.005 | 4 |
CuI (mp-22895) | 0.1040 | 0.007 | 2 |
CuI (mp-673245) | 0.1002 | 0.008 | 2 |
ZnTe (mp-571195) | 0.0838 | 0.004 | 2 |
BC7 (mp-1095030) | 0.1130 | 0.275 | 2 |
SiGe (mp-1096549) | 0.0776 | 0.070 | 2 |
Si (mp-149) | 0.1694 | 0.000 | 1 |
Sn (mp-117) | 0.1694 | 0.000 | 1 |
C (mp-66) | 0.1694 | 0.136 | 1 |
Ge (mp-32) | 0.1694 | 0.000 | 1 |
Se (mp-12771) | 0.1694 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv P |
Final Energy/Atom-5.1762 eV |
Corrected Energy-124.2279 eV
-124.2279 eV = -124.2279 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)