Final Magnetic Moment0.006 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-0.666 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density6.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi5Ge4 + TiGe2 |
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 MauguinIbam [72] |
Hall-I 2 2c |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 333.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 196.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 208.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 167.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 141.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 88.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 333.7 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 162.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 83.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 266.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 250.3 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 294.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 135.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 125.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 162.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 333.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 292.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 196.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 266.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 292.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 266.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 141.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 177.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 250.3 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 294.6 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 294.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 166.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 196.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 250.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 333.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 333.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 250.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 333.7 |
BN (mp-984) | <1 1 0> | <0 1 0> | 266.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 208.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 250.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 292.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 292.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 292.0 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 208.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 83.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 292.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 166.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 88.9 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 292.0 |
TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 208.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 266.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 250.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 208.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 208.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sc2Cr4Si5 (mp-17334) | 0.3851 | 0.000 | 3 |
Ta2V4Si5 (mp-17806) | 0.3064 | 0.180 | 3 |
Nb4Cr2Si5 (mp-3276) | 0.4497 | 0.034 | 3 |
Nb2Cr4Si5 (mp-29645) | 0.4058 | 0.000 | 3 |
Nb2V4Si5 (mp-17210) | 0.2785 | 0.184 | 3 |
Sc6Pb5 (mp-672313) | 0.4191 | 0.000 | 2 |
V6Si5 (mp-976) | 0.2589 | 0.014 | 2 |
Pd7Se2 (mp-618) | 0.6879 | 0.013 | 2 |
NiSn (mp-680646) | 0.6683 | 0.008 | 2 |
HfGa (mp-510188) | 0.6481 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Ge_d |
Final Energy/Atom-7.0710 eV |
Corrected Energy-155.5611 eV
-155.5611 eV = -155.5611 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)