material
TaTl(GeO3)3
ID:
mp-540634
DOI:
10.17188/1264494
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 OrderingUnknown |
Formation Energy / Atom-2.355 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. |
Density5.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.658 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 MauguinP6c2 [188] |
HallP 6c 2 |
Point Group6m2 |
Crystal Systemhexagonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 176.3 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 176.3 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 220.1 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 308.5 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 308.5 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 220.1 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 220.1 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 176.3 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 220.4 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 308.5 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 176.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 220.1 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 264.4 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 220.4 |
| CdS (mp-672) | <0 0 1> | <1 0 1> | 256.8 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 146.8 |
| CdS (mp-672) | <1 1 1> | <1 0 1> | 256.8 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 220.1 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 220.1 |
| Te2W (mp-22693) | <1 1 0> | <1 0 0> | 220.1 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 352.6 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 352.6 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 254.2 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 352.6 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 352.6 |
| Te2W (mp-22693) | <1 1 1> | <0 0 1> | 220.4 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 264.4 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 44.1 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 220.1 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 73.4 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 308.5 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 220.1 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 352.6 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 308.5 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 220.1 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 308.5 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 352.6 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 352.6 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 308.5 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 256.8 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 220.1 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 308.5 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 293.5 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 132.2 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 220.4 |
| MgO (mp-1265) | <1 1 1> | <1 1 0> | 127.1 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 308.5 |
| Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 132.2 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 220.4 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 308.5 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| RbNb(GeO3)3 (mp-540633) | 0.0524 | 0.000 | 4 |
| KTa(GeO3)3 (mp-540631) | 0.0994 | 0.000 | 4 |
| RbTa(GeO3)3 (mp-540632) | 0.0667 | 0.000 | 4 |
| RbBe3ZnF9 (mp-17229) | 0.3528 | 0.000 | 4 |
| BaTi(SiO3)3 (mp-6661) | 0.3368 | 0.000 | 4 |
| As2O5 (mp-1788) | 0.7398 | 0.000 | 2 |
| P2PtO7 (mp-29282) | 0.5417 | 0.000 | 3 |
| BaSi4O9 (mp-9478) | 0.3226 | 0.032 | 3 |
| BiP2O7 (mp-25940) | 0.5539 | 0.052 | 3 |
| CoP2O7 (mp-585220) | 0.5485 | 0.105 | 3 |
| MnP2O7 (mp-770531) | 0.5416 | 0.001 | 3 |
| SrFeP(O2F)2 (mp-567011) | 0.7445 | 0.008 | 5 |
| Cs3Mg3In(PO3)12 (mp-720658) | 0.7423 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Ta_pv Ge_d O |
Final Energy/Atom-7.0832 eV |
Corrected Energy-210.9700 eV
-210.9700 eV = -198.3288 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 10383
Submitted by
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)