Final Magnetic Moment0.005 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-0.213 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.560 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. |
Density6.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYSb + Sb |
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 MauguinC222 [21] |
HallC 2 2 |
Point Group222 |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 1 1> | 142.0 |
C (mp-48) | <1 0 0> | <1 0 1> | 212.4 |
C (mp-48) | <1 0 1> | <0 1 0> | 189.5 |
C (mp-48) | <1 1 0> | <1 0 1> | 265.5 |
C (mp-48) | <1 1 1> | <0 1 0> | 243.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 183.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 68.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 159.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 143.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 106.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 318.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 239.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 81.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 297.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 265.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 142.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 159.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 114.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 298.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 106.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 183.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 252.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 159.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 114.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 243.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 178.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 106.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 284.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.7 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 106.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 324.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 265.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 142.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 284.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 297.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 367.2 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 297.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 183.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 22.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 54.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 177.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 95.8 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 206.5 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 108.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 114.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 270.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 137.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 160.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 135.4 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 165.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
61 | 30 | 48 | 0 | 0 | 0 |
30 | 55 | 24 | 0 | 0 | 0 |
48 | 24 | 104 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | -1 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
32.6 | -12.7 | -12.2 | 0 | 0 | 0 |
-12.7 | 24.9 | 0.2 | 0 | 0 | 0 |
-12.2 | 0.2 | 15.2 | 0 | 0 | 0 |
0 | 0 | 0 | 61.5 | 0 | 0 |
0 | 0 | 0 | 0 | -739.9 | 0 |
0 | 0 | 0 | 0 | 0 | 33.2 |
Shear Modulus GV17 GPa |
Bulk Modulus KV47 GPa |
Shear Modulus GR-10 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH45 GPa |
Elastic Anisotropy-13.59 |
Poisson's Ratio0.46 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoSb2 (mp-7925) | 0.1758 | 0.540 | 2 |
TbSb2 (mp-1018127) | 0.0556 | 0.555 | 2 |
DySb2 (mp-1018158) | 0.0533 | 0.548 | 2 |
ErSb2 (mp-1018159) | 0.1413 | 0.532 | 2 |
TmSb2 (mp-1018120) | 0.1769 | 0.522 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Sb |
Final Energy/Atom-5.1213 eV |
Corrected Energy-15.3640 eV
-15.3640 eV = -15.3640 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)