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-0.360 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. |
Density3.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.791 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.
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] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <0 0 1> | 0.005 | 306.1 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.011 | 306.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.024 | 235.0 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.028 | 242.9 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.031 | 156.6 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 0.031 | 156.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.033 | 156.6 |
Si (mp-149) | <1 1 1> | <0 1 0> | 0.044 | 156.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 0.047 | 156.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.049 | 235.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.050 | 242.9 |
CaF2 (mp-2741) | <1 1 1> | <0 1 0> | 0.050 | 156.6 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.066 | 156.6 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 0.073 | 156.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.075 | 156.6 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.075 | 130.9 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 0.089 | 99.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 0.089 | 235.0 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 0.093 | 198.8 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 0.099 | 130.9 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.101 | 130.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 0.103 | 156.6 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.104 | 130.9 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.107 | 130.9 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 1 0> | 0.112 | 235.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.118 | 130.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.121 | 130.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 0.124 | 235.0 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 0.130 | 298.2 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 0.132 | 298.2 |
Al (mp-134) | <1 1 0> | <0 1 0> | 0.133 | 235.0 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.137 | 130.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.138 | 130.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.150 | 235.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.156 | 306.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.156 | 306.1 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.166 | 61.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.167 | 244.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 0.174 | 235.0 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 0.177 | 130.9 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 0.184 | 156.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.187 | 261.9 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.189 | 306.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 0.189 | 235.0 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 0.191 | 313.3 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 0.198 | 313.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.215 | 306.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.219 | 306.1 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 0.221 | 261.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.221 | 306.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
42 | 21 | 21 | 0 | 0 | 0 |
21 | 57 | 20 | 0 | 0 | 0 |
21 | 20 | 61 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
32.8 | -9.3 | -8.2 | 0 | 0 | 0 |
-9.3 | 22.4 | -4.0 | 0 | 0 | 0 |
-8.2 | -4.0 | 20.4 | 0 | 0 | 0 |
0 | 0 | 0 | 52.6 | 0 | 0 |
0 | 0 | 0 | 0 | 47.4 | 0 |
0 | 0 | 0 | 0 | 0 | 47.1 |
Shear Modulus GV19 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR31 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH31 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.25 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
12.58 | 0.00 | 0.00 |
0.00 | 12.40 | 0.00 |
0.00 | 0.00 | 12.05 |
Dielectric Tensor εij (total) |
||
---|---|---|
20.76 | 0.00 | 0.00 |
0.00 | 19.09 | 0.00 |
0.00 | 0.00 | 19.53 |
Polycrystalline dielectric constant
εpoly∞
12.34
|
Polycrystalline dielectric constant
εpoly
19.79
|
Refractive Index n3.51 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HfSiMo (mp-22258) | 0.7038 | 0.000 | 3 |
YbFeGe (mp-628705) | 0.7011 | 0.144 | 3 |
KCu3Te2 (mp-541622) | 0.7285 | 0.031 | 3 |
HfNbP (mp-22637) | 0.7145 | 0.000 | 3 |
HfGeMo (mp-1095449) | 0.7005 | 0.000 | 3 |
MgSi (mp-1073754) | 0.6714 | 0.158 | 2 |
Mg2Si (mp-1074720) | 0.6463 | 0.188 | 2 |
SrGe2 (mp-1244) | 0.2730 | 0.013 | 2 |
BaGe2 (mp-2139) | 0.1615 | 0.000 | 2 |
Mg3Si2 (mp-1075851) | 0.6566 | 0.197 | 2 |
Rb (mp-640416) | 0.6866 | 0.057 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Si |
Final Energy/Atom-4.6168 eV |
Corrected Energy-110.8023 eV
-110.8023 eV = -110.8023 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)