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-1.805 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density4.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaBr2 + ThBr4 |
Band Gap2.054 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 MauguinPmma [51] |
Hall-P 2a 2a |
Point Groupmmm |
Crystal Systemorthorhombic |
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 0 1> | 77.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 1> | 277.6 |
Au (mp-81) | <1 0 0> | <0 1 1> | 69.4 |
Au (mp-81) | <1 1 0> | <0 1 0> | 173.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 192.7 |
LaF3 (mp-905) | <1 1 1> | <0 1 1> | 208.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 288.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 288.6 |
Al (mp-134) | <1 0 0> | <0 1 1> | 277.6 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 1> | 277.6 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 69.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 173.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 1> | 138.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 277.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 269.8 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 230.9 |
C (mp-66) | <1 0 0> | <0 1 0> | 288.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 57.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 269.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 288.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 277.6 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 192.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 192.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 346.9 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 288.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 139.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 192.7 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 77.1 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 230.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 115.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 269.8 |
WS2 (mp-224) | <1 1 0> | <0 1 0> | 230.9 |
CaF2 (mp-2741) | <1 0 0> | <0 1 1> | 277.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 308.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 308.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 154.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 308.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 308.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 269.8 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 230.9 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 230.9 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 269.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 346.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 115.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 173.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 192.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 346.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 139.8 |
GaP (mp-2490) | <1 0 0> | <0 1 1> | 277.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 346.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
47 | 1 | 16 | 0 | 0 | 0 |
1 | 4 | 3 | 0 | 0 | 0 |
16 | 3 | 49 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.7 | -2 | -7.6 | 0 | 0 | 0 |
-2 | 260.9 | -15.9 | 0 | 0 | 0 |
-7.6 | -15.9 | 24 | 0 | 0 | 0 |
0 | 0 | 0 | 2199.9 | 0 | 0 |
0 | 0 | 0 | 0 | 116.6 | 0 |
0 | 0 | 0 | 0 | 0 | 4324.3 |
Shear Modulus GV7 GPa |
Bulk Modulus KV16 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH10 GPa |
Elastic Anisotropy48.90 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrThBr6 (mp-29016) | 0.3177 | 0.045 | 3 |
BaThBr6 (mp-570615) | 0.4768 | 0.061 | 3 |
Th(TeI)2 (mp-542180) | 0.7336 | 0.000 | 3 |
TbCl3 (mp-23293) | 0.3971 | 0.004 | 2 |
NdBr3 (mp-27975) | 0.4375 | 0.000 | 2 |
SmBr3 (mp-27976) | 0.4773 | 0.000 | 2 |
DyCl3 (mp-28448) | 0.4632 | 0.000 | 2 |
NpBr3 (mp-567519) | 0.3862 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Th Br |
Final Energy/Atom-4.2095 eV |
Corrected Energy-73.7597 eV
Uncorrected energy = -67.3517 eV
Composition-based energy adjustment (-0.534 eV/atom x 12.0 atoms) = -6.4080 eV
Corrected energy = -73.7597 eV
|
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)