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-0.841 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density6.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNb3Se4 + NbSe2 |
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/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 290.6 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 1> | 132.0 |
GaTe (mp-542812) | <0 0 1> | <1 0 -1> | 312.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 290.6 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 173.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 115.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 115.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 184.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 173.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 132.0 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 173.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 258.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 256.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 138.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 1> | 320.9 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 -1> | 173.8 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 207.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 44.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 184.1 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 207.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 258.3 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 204.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 226.0 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 132.0 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 96.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 161.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 115.1 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 253.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 276.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 276.2 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 276.2 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 161.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 204.2 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 1> | 320.9 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 34.8 |
WS2 (mp-224) | <1 1 1> | <0 1 1> | 320.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 290.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 176.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 138.1 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 69.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 138.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 139.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 184.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 276.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 96.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 173.8 |
Mg (mp-153) | <1 1 1> | <1 1 -1> | 277.1 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 230.1 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 184.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 139.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
131 | 49 | 48 | 0 | -16 | 0 |
49 | 137 | 35 | 0 | -11 | 0 |
48 | 35 | 105 | 0 | -10 | 0 |
0 | 0 | 0 | 35 | 0 | -13 |
-16 | -11 | -10 | 0 | 49 | 0 |
0 | 0 | 0 | -13 | 0 | 53 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.2 | -2.6 | -3.6 | 0 | 2 | 0 |
-2.6 | 8.7 | -1.7 | 0 | 0.8 | 0 |
-3.6 | -1.7 | 11.9 | 0 | 0.8 | 0 |
0 | 0 | 0 | 31.5 | 0 | 8 |
2 | 0.8 | 0.8 | 0 | 21.2 | 0 |
0 | 0 | 0 | 8 | 0 | 21 |
Shear Modulus GV43 GPa |
Bulk Modulus KV71 GPa |
Shear Modulus GR40 GPa |
Bulk Modulus KR67 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH69 GPa |
Elastic Anisotropy0.51 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V2FeSe4 (mp-1025182) | 0.7040 | 0.071 | 3 |
Y3RuI3 (mp-28747) | 0.6706 | 0.000 | 3 |
V(FeSe2)2 (mp-1078113) | 0.6511 | 0.080 | 3 |
V2CoSe4 (mp-1078200) | 0.7011 | 0.024 | 3 |
V2NiSe4 (mp-7823) | 0.7030 | 0.015 | 3 |
RbHfAgTe3 (mp-9780) | 0.4870 | 0.000 | 4 |
Ta2Se3 (mp-9983) | 0.0945 | 0.009 | 2 |
V3Se4 (mp-990764) | 0.6921 | 0.000 | 2 |
Ti3Te4 (mp-15669) | 0.6470 | 0.000 | 2 |
V3Se4 (mp-22700) | 0.6953 | 0.000 | 2 |
Mo2S3 (mp-1627) | 0.3542 | 0.096 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Se |
Final Energy/Atom-6.9789 eV |
Corrected Energy-69.7889 eV
-69.7889 eV = -69.7889 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)