material
Ti6Ge5
ID:
mp-1365
DOI:
10.17188/1189701
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-0.662 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. |
Density6.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 |
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] |
|---|---|---|---|
| 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 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Mn11Ge8 (mp-654223) | 0.6350 | 0.000 | 2 |
| Cr11Ge8 (mp-571123) | 0.6899 | 0.101 | 2 |
| V6Si5 (mp-976) | 0.3471 | 0.015 | 2 |
| HfGa (mp-510188) | 0.6393 | 0.000 | 2 |
| Sc6Pb5 (mp-672313) | 0.5305 | 0.000 | 2 |
| Sc2Cr4Si5 (mp-17334) | 0.4786 | 0.000 | 3 |
| Nb2Cr4Si5 (mp-29645) | 0.4819 | 0.000 | 3 |
| Nb2V4Si5 (mp-17210) | 0.3494 | 0.185 | 3 |
| Nb4Cr2Si5 (mp-3276) | 0.4125 | 0.035 | 3 |
| Ta2V4Si5 (mp-17806) | 0.3288 | 0.180 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points108 |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Ge_d |
Final Energy/Atom-7.0717 eV |
Corrected Energy-155.5783 eV
-155.5783 eV = -155.5783 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 15304
- 16946
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)