Final Magnetic Moment0.002 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-2.101 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density7.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa3Tl2O6 + Tl2O3 |
Band Gap0.821 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 1> | 89.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 305.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 190.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 104.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 267.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 267.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 208.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 268.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 139.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 343.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 343.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 190.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 114.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 139.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 185.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 268.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 267.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 162.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 343.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 229.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 139.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 139.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 267.3 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 305.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 278.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 343.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 305.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 267.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 139.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 185.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 243.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 305.5 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 268.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 243.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 243.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 190.9 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 243.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 343.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 267.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 278.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 305.5 |
Al (mp-134) | <1 1 0> | <1 0 1> | 139.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 229.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 190.9 |
Al (mp-134) | <1 0 0> | <0 1 0> | 267.3 |
Al (mp-134) | <1 1 1> | <1 0 0> | 278.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 185.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 343.7 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 81.1 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 305.5 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.69 | 0.00 | 0.02 |
0.00 | 5.64 | 0.00 |
0.02 | 0.00 | 6.05 |
Dielectric Tensor εij (total) |
||
---|---|---|
24.65 | 0.00 | 0.46 |
0.00 | 20.33 | 0.00 |
0.46 | 0.00 | 23.40 |
Polycrystalline dielectric constant
εpoly∞
5.79
|
Polycrystalline dielectric constant
εpoly
22.80
|
Refractive Index n2.41 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca3Tl4O9 (mp-765585) | 0.2498 | 0.004 | 3 |
MgMn4O6 (mvc-786) | 0.3250 | 0.093 | 3 |
Mg(Co2O3)2 (mvc-835) | 0.3335 | 0.189 | 3 |
Mg2Cu9O13 (mvc-1926) | 0.3185 | 0.109 | 3 |
Mg2Mn9O13 (mvc-2276) | 0.2764 | 0.094 | 3 |
Li4Mn5O9F (mp-767113) | 0.5987 | 0.066 | 4 |
Li11Ti4Mn12O32 (mp-765997) | 0.5494 | 0.049 | 4 |
Li4Mn3OF8 (mp-853249) | 0.4270 | 0.072 | 4 |
Li2Fe2OF4 (mp-764564) | 0.3071 | 0.082 | 4 |
K3Cu2(BiS2)5 (mp-556522) | 0.5929 | 0.000 | 4 |
Cr3N4 (mp-1014365) | 0.6264 | 0.191 | 2 |
Fe15O16 (mp-705551) | 0.6079 | 0.076 | 2 |
Fe3O4 (mp-715438) | 0.5140 | 0.108 | 2 |
Ni15O16 (mp-691155) | 0.5998 | 0.100 | 2 |
Ni15O16 (mp-33255) | 0.5953 | 0.100 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Tl_d O |
Final Energy/Atom-5.4301 eV |
Corrected Energy-209.5279 eV
-209.5279 eV = -195.4821 eV (uncorrected energy) - 14.0458 eV (MP Anion 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)