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-0.420 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. |
Density12.98 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 318.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 288.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 224.7 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 191.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 224.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 225.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 135.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 224.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 318.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 280.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 288.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 315.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 280.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 127.5 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 63.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 280.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 180.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 288.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 255.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 112.3 |
C (mp-66) | <1 0 0> | <1 1 1> | 254.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 315.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 288.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 216.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 216.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 1> | 254.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 315.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 168.5 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 288.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 224.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 280.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 168.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 144.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 127.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 315.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 280.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 224.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 112.3 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 216.1 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 280.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 180.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 255.0 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 280.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 280.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 318.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 180.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 255.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 288.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 216.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 216.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
96 | 79 | 79 | 0 | 0 | 0 |
79 | 97 | 84 | 0 | 0 | 0 |
79 | 84 | 97 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
37.5 | -16.4 | -16.4 | 0 | 0 | 0 |
-16.4 | 48.9 | -29 | 0 | 0 | 0 |
-16.4 | -29 | 48.9 | 0 | 0 | 0 |
0 | 0 | 0 | 116.9 | 0 | 0 |
0 | 0 | 0 | 0 | 77.1 | 0 |
0 | 0 | 0 | 0 | 0 | 77.1 |
Shear Modulus GV10 GPa |
Bulk Modulus KV86 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR86 GPa |
Shear Modulus GVRH10 GPa |
Bulk Modulus KVRH86 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.45 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.1993 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.1828 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.2894 | 0.055 | 3 |
Nb4CoSi (mp-10003) | 0.2745 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.1522 | 0.063 | 3 |
MnGe2 (mp-1094140) | 0.0720 | 0.023 | 2 |
Ta2Be (mp-11278) | 0.1215 | 0.000 | 2 |
Mn2B (mp-20318) | 0.0498 | 0.000 | 2 |
Pb2Au (mp-22795) | 0.1025 | 0.000 | 2 |
Zr2Si (mp-1278) | 0.0607 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Au |
Final Energy/Atom-6.4542 eV |
Corrected Energy-38.7251 eV
-38.7251 eV = -38.7251 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)