Final Magnetic Moment1.998 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.643 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.120 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. |
Density4.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2O3 + TeO2 |
Band Gap2.246 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/c [14] |
Hall-P 2ybc |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 -1> | 173.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 86.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 101.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 260.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 278.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 153.7 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 173.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 209.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 307.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 110.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 230.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 275.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 230.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 260.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 260.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 275.6 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 110.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 266.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 230.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 275.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 220.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 275.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 307.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 330.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 101.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 275.6 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 275.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 220.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 101.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 307.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 101.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 220.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 278.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 76.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 307.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 275.6 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 260.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 275.6 |
Al (mp-134) | <1 1 1> | <1 0 0> | 230.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 307.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 177.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 260.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 230.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 330.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 220.5 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 220.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 153.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 260.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 177.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 275.6 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Te O |
Final Energy/Atom-6.0282 eV |
Corrected Energy-228.0690 eV
Uncorrected energy = -204.9590 eV
Composition-based energy adjustment (-0.687 eV/atom x 22.0 atoms) = -15.1140 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -228.0690 eV
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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)