material
Sc5Ge3
ID:
mp-17190
DOI:
10.17188/1192384
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-0.844 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. |
Density4.52 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 MauguinP63/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
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) | <1 0 1> | <0 0 1> | 220.2 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 217.4 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 217.4 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 47.1 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 55.0 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 196.9 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 220.2 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.2 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 220.2 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 217.4 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 47.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 235.5 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 188.4 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.1 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 47.1 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 55.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 165.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 275.2 |
| CdS (mp-672) | <1 0 0> | <1 1 1> | 295.3 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 220.2 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 165.1 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 47.1 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 235.5 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 289.8 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 220.2 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 220.2 |
| AlN (mp-661) | <0 0 1> | <1 1 1> | 295.3 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 144.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.1 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 141.3 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 244.8 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 220.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 220.2 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 165.1 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 94.2 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 217.4 |
| BN (mp-984) | <0 0 1> | <1 0 1> | 217.4 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 235.5 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 141.3 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 235.5 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 165.1 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 220.2 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 244.8 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 165.1 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 165.1 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 275.2 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 217.4 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 329.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 295.3 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 188.4 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Nd5Sn3 (mp-510503) | 0.0512 | 0.000 | 2 |
| Dy5Sn3 (mp-30623) | 0.0949 | 0.000 | 2 |
| Y5Sn3 (mp-567412) | 0.0985 | 0.000 | 2 |
| Ho5Sn3 (mp-30735) | 0.1028 | 0.000 | 2 |
| Sc5Si3 (mp-7822) | 0.0496 | 0.000 | 2 |
| CeCu4Sn (mp-640286) | 0.5706 | 0.182 | 3 |
| Rb2UF6 (mp-13595) | 0.6500 | 0.000 | 3 |
| Sm2(MnBi2)3 (mp-569487) | 0.6552 | 0.139 | 3 |
| Zr3Ti2Ga3 (mp-30676) | 0.5693 | 0.000 | 3 |
| Ca5MnPb3 (mp-680842) | 0.5862 | 0.180 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Ge_d |
Final Energy/Atom-6.5345 eV |
Corrected Energy-104.5521 eV
-104.5521 eV = -104.5521 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 53905
- 637836
- 637829
- 602017
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)