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-0.192 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.359 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. |
Density15.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW2N3 + W |
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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 127.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 230.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 129.6 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 63.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 124.2 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 105.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 201.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 124.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 263.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 232.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 139.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 243.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 168.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 99.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 86.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 93.1 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 139.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 95.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 99.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 47.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 248.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 216.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 211.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 87.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 105.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 109.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 46.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 208.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 248.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 226.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 211.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 105.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 211.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 148.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 107.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 47.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 232.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 47.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 70.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 59.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 28.8 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 155.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 23.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 143.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 43.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 52.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 57.6 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 190.6 |
Te2W (mp-22693) | <1 1 1> | <1 0 1> | 227.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
532 | 235 | 185 | 0 | 0 | 0 |
235 | 861 | 205 | 0 | 0 | 0 |
185 | 205 | 437 | 0 | 0 | 0 |
0 | 0 | 0 | 133 | 0 | 0 |
0 | 0 | 0 | 0 | 115 | 0 |
0 | 0 | 0 | 0 | 0 | 119 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.4 | -0.5 | -0.8 | 0 | 0 | 0 |
-0.5 | 1.4 | -0.5 | 0 | 0 | 0 |
-0.8 | -0.5 | 2.8 | 0 | 0 | 0 |
0 | 0 | 0 | 7.5 | 0 | 0 |
0 | 0 | 0 | 0 | 8.7 | 0 |
0 | 0 | 0 | 0 | 0 | 8.4 |
Shear Modulus GV154 GPa |
Bulk Modulus KV342 GPa |
Shear Modulus GR140 GPa |
Bulk Modulus KR314 GPa |
Shear Modulus GVRH147 GPa |
Bulk Modulus KVRH328 GPa |
Elastic Anisotropy0.57 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaNbO2 (mp-3744) | 0.6503 | 0.000 | 3 |
NaNbSe2 (mp-7939) | 0.7157 | 0.000 | 3 |
Ca3SiBr2 (mp-567974) | 0.6876 | 0.276 | 3 |
NaNbO2 (mp-578601) | 0.6998 | 0.199 | 3 |
MgMnO2 (mp-1002569) | 0.6971 | 0.166 | 3 |
CaZn (mp-1039275) | 0.3635 | 0.137 | 2 |
MgSb (mp-1094571) | 0.3582 | 0.114 | 2 |
MgBi (mp-1039305) | 0.3397 | 0.071 | 2 |
ReN (mp-999266) | 0.4615 | 0.374 | 2 |
ZrTe (mp-569544) | 0.4615 | 0.055 | 2 |
Xe (mp-979286) | 0.4784 | 0.006 | 1 |
N2 (mp-1061298) | 0.6913 | 0.000 | 1 |
As (mp-11) | 0.7399 | 0.000 | 1 |
Te (mp-570459) | 0.7205 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: W_pv N |
Final Energy/Atom-10.6471 eV |
Corrected Energy-42.5882 eV
-42.5882 eV = -42.5882 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)