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-1.625 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. |
Density6.62 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 242.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 251.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 319.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 252.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 251.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 319.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 141.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 283.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 319.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 354.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 251.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 151.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 283.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 216.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 248.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 141.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 319.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 283.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 160.9 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 151.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 107.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 251.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 283.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 141.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 202.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 319.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 151.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 141.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 319.2 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 264.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 50.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 70.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 319.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 241.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 177.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 242.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 107.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 35.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 50.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 323.3 |
BN (mp-984) | <0 0 1> | <1 1 0> | 242.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 151.7 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 0 1> | 248.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 141.9 |
Al (mp-134) | <1 1 0> | <1 0 1> | 202.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 319.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 141.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 177.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 202.3 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 288.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
120 | 39 | 33 | 0 | -1 | 0 |
39 | 102 | 47 | 0 | 1 | 0 |
33 | 47 | 110 | 0 | 2 | 0 |
0 | 0 | 0 | 58 | 0 | 1 |
-1 | 1 | 2 | 0 | 29 | 0 |
0 | 0 | 0 | 1 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.7 | -3.0 | -1.6 | 0 | 0.5 | 0 |
-3.0 | 13.2 | -4.7 | 0 | -0.1 | 0 |
-1.6 | -4.7 | 11.6 | 0 | -0.8 | 0 |
0 | 0 | 0 | 17.3 | 0 | -0.4 |
0.5 | -0.1 | -0.8 | 0 | 34.2 | 0 |
0 | 0 | 0 | -0.4 | 0 | 32.6 |
Shear Modulus GV38 GPa |
Bulk Modulus KV63 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR63 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH63 GPa |
Elastic Anisotropy0.38 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce5Ge2Ru (mp-21651) | 0.6410 | 0.000 | 3 |
CeAsSe (mp-607004) | 0.4687 | 0.000 | 3 |
NdAsSe (mp-690674) | 0.4349 | 0.000 | 3 |
YAsSe (mp-1095603) | 0.6432 | 0.000 | 3 |
LuAsSe (mp-1095656) | 0.6245 | 0.000 | 3 |
PrSe2 (mp-570205) | 0.0265 | 0.000 | 2 |
LaSe2 (mp-570668) | 0.1396 | 0.000 | 2 |
CeS2 (mp-13567) | 0.3546 | 0.000 | 2 |
NdS2 (mp-13568) | 0.3816 | 0.000 | 2 |
GdS2 (mp-1095479) | 0.3163 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Se |
Final Energy/Atom-5.5450 eV |
Corrected Energy-66.5403 eV
-66.5403 eV = -66.5403 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)