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-1.511 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. |
Density5.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTlCr3O8 + Tl2Cr3O12 + Tl2O3 |
Band Gap1.871 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 308.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 101.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 202.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 154.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 205.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 256.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 308.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 130.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 256.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 256.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 174.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 205.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 130.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 154.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 101.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 256.7 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 101.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 261.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 256.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 256.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 261.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 174.5 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 202.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 130.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 261.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 256.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 256.7 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 154.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 140.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 256.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 51.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 154.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 308.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 256.7 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 157.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 308.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 205.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 154.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 256.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 205.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 102.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 102.7 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 101.2 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 174.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 256.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 157.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 256.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 174.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 256.7 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 130.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr(SO4)2 (mp-851282) | 0.5362 | 0.054 | 3 |
Ni(SO4)2 (mp-772423) | 0.4815 | 0.052 | 3 |
Mn(SO4)2 (mp-773972) | 0.5311 | 0.045 | 3 |
W(SO4)2 (mp-853215) | 0.5259 | 0.000 | 3 |
Ni(SO4)2 (mp-773676) | 0.5315 | 0.053 | 3 |
KIn(MoO4)2 (mp-650228) | 0.4469 | 0.000 | 4 |
RbIn(MoO4)2 (mp-561936) | 0.5835 | 0.007 | 4 |
Cs3Yb(SO4)3 (mp-558829) | 0.5129 | 0.000 | 4 |
Na3V(SO4)3 (mp-562720) | 0.5061 | 0.012 | 4 |
TlIn(MoO4)2 (mp-605771) | 0.4605 | 0.000 | 4 |
Cr3O8 (mp-782705) | 0.5661 | 0.047 | 2 |
Cr3O8 (mp-641815) | 0.6533 | 0.120 | 2 |
Cr3O8 (mp-715515) | 0.6647 | 0.120 | 2 |
Cr3O8 (mp-561779) | 0.6505 | 0.120 | 2 |
YNiH3SO7 (mp-744434) | 0.6241 | 0.000 | 5 |
FeH4S2NO8 (mp-703668) | 0.6364 | 0.000 | 5 |
K2MnSO4F3 (mp-18838) | 0.6547 | 0.000 | 5 |
K2MnSO4F3 (mp-19304) | 0.5551 | 0.001 | 5 |
Rb2MnSO4F3 (mp-19488) | 0.6026 | 0.000 | 5 |
SbTe6H12C4N(OF5)6 (mp-709549) | 0.6803 | 0.280 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Tl_d Cr_pv O |
Final Energy/Atom-5.9935 eV |
Corrected Energy-326.2648 eV
-326.2648 eV = -287.6875 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 16.1040 eV (MP Advanced 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)