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-0.197 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. |
Density7.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
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SubclassificationNLC†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 0.002 | 128.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 0.003 | 224.4 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 0.011 | 273.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 0.014 | 193.7 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 1> | 0.017 | 128.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.027 | 141.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 0.029 | 347.9 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 0.033 | 128.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 0.034 | 38.7 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.034 | 182.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 0.053 | 174.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.053 | 141.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.057 | 33.0 |
C (mp-48) | <1 1 0> | <0 1 0> | 0.060 | 99.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.060 | 116.2 |
CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 0.061 | 128.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 0.061 | 232.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 0.068 | 347.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.077 | 162.1 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 0.080 | 141.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 0.083 | 276.2 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.084 | 230.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.085 | 66.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.086 | 222.9 |
Si (mp-149) | <1 1 0> | <0 1 1> | 0.087 | 128.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.091 | 222.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 0.093 | 128.3 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 1> | 0.095 | 322.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.102 | 182.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.102 | 182.3 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.103 | 162.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.103 | 230.2 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.106 | 141.8 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 0.107 | 155.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.108 | 81.0 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 0.109 | 128.3 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 1> | 0.110 | 128.3 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.110 | 141.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.110 | 99.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.113 | 33.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.119 | 198.2 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.125 | 77.5 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.130 | 155.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 0.133 | 323.1 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 0.137 | 74.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.138 | 121.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.139 | 121.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.139 | 263.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.141 | 162.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.150 | 165.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
120 | 59 | 80 | 0 | 0 | 0 |
59 | 182 | 42 | 0 | 0 | 0 |
80 | 42 | 127 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 62 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.9 | -3 | -9.1 | 0 | 0 | 0 |
-3 | 6.5 | -0.2 | 0 | 0 | 0 |
-9.1 | -0.2 | 13.7 | 0 | 0 | 0 |
0 | 0 | 0 | 30.1 | 0 | 0 |
0 | 0 | 0 | 0 | 20.2 | 0 |
0 | 0 | 0 | 0 | 0 | 16.1 |
Shear Modulus GV45 GPa |
Bulk Modulus KV88 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR87 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH88 GPa |
Elastic Anisotropy0.96 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge3Rh2Se3 (mp-976401) | 0.3907 | 0.000 | 3 |
CoSbS (mp-4962) | 0.3120 | 0.010 | 3 |
SnTePd (mp-567945) | 0.3498 | 0.000 | 3 |
CoSbS (mp-5881) | 0.3899 | 0.000 | 3 |
Co2(GeS)3 (mp-2956) | 0.3673 | 0.000 | 3 |
Li2Co3BiO8 (mp-770594) | 0.4871 | 0.000 | 4 |
Li2Co3SnO8 (mp-765424) | 0.4923 | 0.203 | 4 |
Li3Fe(SbO3)4 (mp-772701) | 0.5067 | 0.055 | 4 |
Li3Mn(SbO3)4 (mp-771739) | 0.4990 | 0.064 | 4 |
Mg2CrWO6 (mvc-5960) | 0.5065 | 0.047 | 4 |
CoTe2 (mp-1077715) | 0.2266 | 0.020 | 2 |
CoTe2 (mp-9945) | 0.2631 | 0.020 | 2 |
CoSe2 (mp-20862) | 0.2685 | 0.000 | 2 |
FeTe2 (mp-19880) | 0.2341 | 0.000 | 2 |
FeSe2 (mp-760) | 0.2499 | 0.000 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.6640 | 0.096 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.5226 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.5713 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.5289 | 0.054 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.6679 | 0.031 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Sb |
Final Energy/Atom-4.8767 eV |
Corrected Energy-29.2602 eV
-29.2602 eV = -29.2602 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)