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-1.062 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. |
Density13.99 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 152.0 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 162.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 307.0 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 121.6 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 121.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 121.6 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 324.1 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 121.6 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 307.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 191.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 268.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 191.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 1> | 223.2 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 162.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 55.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 121.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 76.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 345.4 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 162.1 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 190.6 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 202.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 194.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 121.6 |
BN (mp-984) | <1 0 1> | <1 1 1> | 301.5 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 345.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 202.6 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 1> | 317.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 279.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 1> | 167.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 115.1 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 202.6 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 253.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 190.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 55.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 162.1 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 307.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 121.6 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 153.5 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 121.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 115.1 |
Si (mp-149) | <1 0 0> | <0 1 0> | 121.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 226.1 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 324.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 324.3 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 194.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 230.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 115.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 279.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 121.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 279.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
275 | 110 | 91 | 0 | 0 | 0 |
110 | 175 | 87 | 0 | 0 | 0 |
91 | 87 | 171 | 0 | 0 | 0 |
0 | 0 | 0 | 60 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.1 | -2.5 | -1.5 | 0 | 0 | 0 |
-2.5 | 8.8 | -3.2 | 0 | 0 | 0 |
-1.5 | -3.2 | 8.2 | 0 | 0 | 0 |
0 | 0 | 0 | 16.6 | 0 | 0 |
0 | 0 | 0 | 0 | 27.9 | 0 |
0 | 0 | 0 | 0 | 0 | 29.1 |
Shear Modulus GV48 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR44 GPa |
Bulk Modulus KR125 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH129 GPa |
Elastic Anisotropy0.50 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeGaPd2 (mp-639863) | 0.3823 | 0.000 | 3 |
MgNi2P (mp-17942) | 0.1995 | 0.000 | 3 |
YSiPd2 (mp-28024) | 0.2088 | 0.000 | 3 |
ErSiPd2 (mp-3352) | 0.2544 | 0.000 | 3 |
ErGePd2 (mp-20819) | 0.4113 | 0.000 | 3 |
LiYb2InGe2 (mp-977355) | 0.7013 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.7163 | 0.000 | 4 |
SmF3 (mp-7384) | 0.5867 | 0.000 | 2 |
KGe (mp-2146) | 0.5828 | 0.041 | 2 |
CsSn (mp-571056) | 0.5739 | 0.000 | 2 |
MgSi (mp-1073754) | 0.5625 | 0.157 | 2 |
EuF3 (mp-19908) | 0.5669 | 0.206 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Si Pt |
Final Energy/Atom-5.8377 eV |
Corrected Energy-93.1194 eV
Uncorrected energy = -93.4034 eV
Composition-based energy adjustment (0.071 eV/atom x 4.0 atoms) = 0.2840 eV
Corrected energy = -93.1194 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)