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-0.483 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. |
Density2.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.421 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 MauguinFddd [70] |
HallF 2 2 1d |
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] |
---|---|---|---|---|
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.001 | 257.0 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 0.003 | 288.0 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.007 | 133.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.009 | 128.5 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 0.016 | 138.1 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 0.016 | 288.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.018 | 200.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 0.022 | 288.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.024 | 266.7 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 0.027 | 276.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.028 | 128.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.038 | 133.4 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.043 | 128.5 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 0.047 | 288.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.067 | 200.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.076 | 266.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.103 | 266.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.111 | 128.5 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 0.111 | 288.0 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.113 | 257.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.119 | 128.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.122 | 200.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.122 | 128.5 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.123 | 276.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.124 | 128.5 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 1> | 0.124 | 288.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.126 | 128.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.127 | 145.9 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.129 | 266.7 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.130 | 133.4 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.133 | 145.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.136 | 128.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.149 | 138.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.150 | 266.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 1> | 0.159 | 96.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.160 | 144.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.165 | 128.5 |
Au (mp-81) | <1 0 0> | <0 1 0> | 0.166 | 69.0 |
Ga2O3 (mp-886) | <1 1 -1> | <1 1 1> | 0.167 | 160.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.169 | 200.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.170 | 69.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 0.177 | 276.2 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.187 | 257.0 |
TiO2 (mp-390) | <1 1 1> | <1 1 1> | 0.194 | 160.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.195 | 200.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.201 | 266.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.212 | 266.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.227 | 138.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 0.240 | 144.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.242 | 266.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
86 | 23 | 52 | 0 | 0 | 0 |
23 | 57 | 20 | 0 | 0 | 0 |
52 | 20 | 104 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 41 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.5 | -4.2 | -7.9 | 0 | 0 | 0 |
-4.2 | 19.9 | -1.7 | 0 | 0 | 0 |
-7.9 | -1.7 | 13.9 | 0 | 0 | 0 |
0 | 0 | 0 | 69.4 | 0 | 0 |
0 | 0 | 0 | 0 | 24.2 | 0 |
0 | 0 | 0 | 0 | 0 | 65 |
Shear Modulus GV24 GPa |
Bulk Modulus KV49 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR42 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH45 GPa |
Elastic Anisotropy1.13 |
Poisson's Ratio0.29 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.11 | -0.00 | -0.00 |
-0.00 | 2.34 | -0.00 |
-0.00 | -0.00 | 3.78 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.56 | -0.00 | -0.00 |
-0.00 | 5.81 | -0.00 |
-0.00 | -0.00 | 11.00 |
Polycrystalline dielectric constant
εpoly∞
3.08
|
Polycrystalline dielectric constant
εpoly
8.12
|
Refractive Index n1.75 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KHF2 (mp-23846) | 0.5327 | 0.000 | 3 |
CsSrN9 (mp-29228) | 0.4656 | 0.008 | 3 |
CsHF2 (mp-24668) | 0.4952 | 0.000 | 3 |
RbHF2 (mp-29764) | 0.5041 | 0.000 | 3 |
RbHF2 (mp-677103) | 0.4658 | 0.002 | 3 |
PbC2(SN)2 (mp-20605) | 0.6107 | 0.139 | 4 |
EuC2(SN)2 (mp-22175) | 0.7001 | 0.073 | 4 |
SrC2(SN)2 (mp-10927) | 0.6730 | 0.032 | 4 |
BaC2(SN)2 (mp-10928) | 0.6065 | 0.016 | 4 |
PbN6 (mp-620058) | 0.5555 | 0.090 | 2 |
CsN3 (mp-510557) | 0.5007 | 0.000 | 2 |
SrN6 (mp-2131) | 0.0602 | 0.000 | 2 |
RbN3 (mp-743) | 0.5306 | 0.000 | 2 |
KN3 (mp-827) | 0.5553 | 0.000 | 2 |
Cs5Ag4C8IN8 (mp-683972) | 0.6358 | 0.135 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv N |
Final Energy/Atom-7.5855 eV |
Corrected Energy-106.1966 eV
-106.1966 eV = -106.1966 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)