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-0.925 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density6.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNb2C + Nb3S4 + Nb6C5 |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.000 | 184.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.002 | 184.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.004 | 125.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.005 | 184.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.005 | 116.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.007 | 125.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.007 | 67.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.008 | 154.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 0.008 | 268.3 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.011 | 154.9 |
Si (mp-149) | <1 0 0> | <1 1 0> | 0.011 | 268.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.018 | 116.2 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.020 | 116.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.020 | 300.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.022 | 271.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.029 | 29.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.029 | 154.9 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 0.029 | 268.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 0.031 | 67.1 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.037 | 125.9 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 0.045 | 261.4 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.048 | 242.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.051 | 184.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.054 | 154.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.064 | 271.1 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.067 | 213.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.068 | 309.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.071 | 67.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.072 | 96.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.074 | 67.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.075 | 203.3 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.076 | 87.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.084 | 309.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.088 | 9.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.089 | 9.7 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 0.094 | 67.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.112 | 184.0 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.120 | 67.8 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.126 | 67.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.128 | 184.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.128 | 38.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.128 | 67.8 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.129 | 77.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.133 | 96.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.136 | 232.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.137 | 199.6 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 0.154 | 268.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.156 | 280.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.163 | 116.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.164 | 116.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
306 | 106 | 153 | 0 | 0 | 0 |
106 | 306 | 153 | 0 | 0 | 0 |
153 | 153 | 309 | 0 | 0 | 0 |
0 | 0 | 0 | 113 | 0 | 0 |
0 | 0 | 0 | 0 | 113 | 0 |
0 | 0 | 0 | 0 | 0 | 100 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -0.6 | -1.9 | 0 | 0 | 0 |
-0.6 | 4.4 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 5.1 | 0 | 0 | 0 |
0 | 0 | 0 | 8.9 | 0 | 0 |
0 | 0 | 0 | 0 | 8.9 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Shear Modulus GV99 GPa |
Bulk Modulus KV194 GPa |
Shear Modulus GR96 GPa |
Bulk Modulus KR192 GPa |
Shear Modulus GVRH97 GPa |
Bulk Modulus KVRH193 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaMnO2 (mp-971647) | 0.1733 | 0.108 | 3 |
Nb2AsC (mp-9989) | 0.1643 | 0.000 | 3 |
NaNiO2 (mp-971634) | 0.1674 | 0.028 | 3 |
KNdO2 (mp-768864) | 0.0935 | 0.007 | 3 |
BaCeN2 (mp-4887) | 0.0532 | 0.000 | 3 |
Na3Mn2SbO6 (mp-985626) | 0.6298 | 0.000 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.5448 | 0.000 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.6076 | 0.031 | 4 |
Na3Co2SbO6 (mp-561940) | 0.6350 | 0.015 | 4 |
Na3Co2SbO6 (mp-19087) | 0.5791 | 0.000 | 4 |
Bi8Se7 (mp-680214) | 0.5122 | 0.010 | 2 |
Ag2O (mp-7711) | 0.5040 | 0.120 | 2 |
EuGe2 (mp-991101) | 0.5384 | 0.019 | 2 |
Bi2Te3 (mp-34202) | 0.5379 | 0.000 | 2 |
TiS (mp-557762) | 0.5403 | 0.139 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5690 | 0.005 | 5 |
Na (mp-999501) | 0.5891 | 0.124 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv C S |
Final Energy/Atom-9.1511 eV |
Corrected Energy-74.5356 eV
-74.5356 eV = -73.2087 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
|
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)