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-0.461 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. |
Density7.09 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 105.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 316.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 246.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 316.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 140.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 304.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 246.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 228.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 167.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 268.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 351.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 228.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 278.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 246.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 316.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 228.2 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 268.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 246.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 152.1 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 214.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 228.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 281.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 268.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 105.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 281.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 228.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 268.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 214.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 316.7 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 107.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 316.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 316.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 152.1 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 214.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 316.7 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 146.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 246.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 175.9 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 111.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 140.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 70.4 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 214.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 175.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 55.7 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 228.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 278.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 222.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 222.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 278.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 281.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
45 | 24 | 26 | 0 | 18 | 0 |
24 | 93 | 15 | 0 | 6 | 0 |
26 | 15 | 47 | 0 | 22 | 0 |
0 | 0 | 0 | 18 | 0 | 13 |
18 | 6 | 22 | 0 | 29 | 0 |
0 | 0 | 0 | 13 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
39.2 | -7.3 | -13.4 | 0 | -12.9 | 0 |
-7.3 | 12.6 | -1.5 | 0 | 3.3 | 0 |
-13.4 | -1.5 | 40 | 0 | -22.6 | 0 |
0 | 0 | 0 | 77.6 | 0 | -31.4 |
-12.9 | 3.3 | -22.6 | 0 | 60.2 | 0 |
0 | 0 | 0 | -31.4 | 0 | 43.5 |
Shear Modulus GV24 GPa |
Bulk Modulus KV35 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR21 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy3.63 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb3IrSe8 (mp-675066) | 0.6712 | 0.011 | 3 |
NbTe4Ir (mp-505164) | 0.6849 | 0.000 | 3 |
Li3BiS3 (mp-774336) | 0.6655 | 0.104 | 3 |
Nb17Ir3Se40 (mp-674017) | 0.6193 | 0.102 | 3 |
SbSI (mp-973217) | 0.6638 | 0.002 | 3 |
TaTe2 (mp-601823) | 0.1577 | 0.001 | 2 |
VTe2 (mp-11687) | 0.2809 | 0.000 | 2 |
TaTe2 (mp-1967) | 0.5971 | 0.000 | 2 |
SmCl2 (mp-29453) | 0.5351 | 0.076 | 2 |
NdCl2 (mp-28313) | 0.5298 | 0.128 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Te |
Final Energy/Atom-5.9237 eV |
Corrected Energy-53.3137 eV
-53.3137 eV = -53.3137 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)