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-0.368 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density9.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoN + Mo |
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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
|
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] |
---|---|---|---|---|
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.000 | 163.5 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.001 | 218.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.005 | 72.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.012 | 18.2 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.016 | 72.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 0.025 | 341.3 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.025 | 137.9 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.028 | 260.2 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 1> | 0.047 | 312.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.047 | 145.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.050 | 310.3 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.051 | 156.1 |
Al (mp-134) | <1 1 0> | <1 1 1> | 0.060 | 208.1 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.065 | 272.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.071 | 218.0 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.086 | 260.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.090 | 163.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 0.091 | 208.1 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.092 | 155.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.094 | 36.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.094 | 344.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.095 | 145.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.108 | 208.1 |
C (mp-48) | <0 0 1> | <1 0 1> | 0.120 | 116.9 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.123 | 163.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.134 | 145.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 0.157 | 116.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.161 | 163.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.166 | 272.6 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.180 | 194.9 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.183 | 172.4 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 0.191 | 275.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.193 | 218.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.197 | 310.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.207 | 290.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 0.219 | 195.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.220 | 137.9 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.248 | 77.9 |
NaCl (mp-22862) | <1 1 1> | <1 1 0> | 0.254 | 341.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 0.271 | 156.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.271 | 345.2 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.283 | 137.9 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.284 | 199.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.307 | 137.9 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.319 | 163.5 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.331 | 137.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.334 | 163.5 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 0.336 | 272.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.338 | 72.7 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.370 | 156.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
501 | 204 | 231 | 0 | 0 | 0 |
204 | 501 | 231 | 0 | 0 | 0 |
231 | 231 | 381 | 0 | 0 | 0 |
0 | 0 | 0 | 51 | 0 | 0 |
0 | 0 | 0 | 0 | 51 | 0 |
0 | 0 | 0 | 0 | 0 | 144 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.9 | -0.5 | -1.4 | 0 | 0 | 0 |
-0.5 | 2.9 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 4.3 | 0 | 0 | 0 |
0 | 0 | 0 | 19.6 | 0 | 0 |
0 | 0 | 0 | 0 | 19.6 | 0 |
0 | 0 | 0 | 0 | 0 | 6.9 |
Shear Modulus GV97 GPa |
Bulk Modulus KV302 GPa |
Shear Modulus GR78 GPa |
Bulk Modulus KR298 GPa |
Shear Modulus GVRH88 GPa |
Bulk Modulus KVRH300 GPa |
Elastic Anisotropy1.23 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sc7BCl12 (mp-505489) | 0.6407 | 0.000 | 3 |
KTlO (mp-27716) | 0.6704 | 0.000 | 3 |
CaPbI4 (mp-756451) | 0.5231 | 0.001 | 3 |
BaSr2I6 (mp-755954) | 0.5861 | 0.050 | 3 |
Sc4BCl6 (mp-29452) | 0.6944 | 0.000 | 3 |
SrLa6OsI12 (mp-567419) | 0.6865 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.6467 | 0.000 | 4 |
CoCl2 (mp-632413) | 0.5996 | 0.024 | 2 |
CdCl2 (mp-695850) | 0.4615 | 0.002 | 2 |
NbO2 (mp-755690) | 0.5826 | 0.039 | 2 |
Ca2Zn (mp-1039208) | 0.6638 | 0.162 | 2 |
RbO2 (mp-33234) | 0.3922 | 1.015 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv N |
Final Energy/Atom-10.2496 eV |
Corrected Energy-61.4977 eV
-61.4977 eV = -61.4977 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)