material
TbGa
ID:
mp-11417
DOI:
10.17188/1187815
Final Magnetic Moment-0.000 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-0.628 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. |
Density7.77 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 MauguinCmcm [63] |
Hall-C 2c 2 |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 285.4 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 143.2 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 314.2 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 134.7 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 124.8 |
| AlN (mp-661) | <1 0 1> | <0 1 1> | 254.9 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 224.4 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 196.6 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 238.7 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 160.5 |
| GaAs (mp-2534) | <1 0 0> | <1 1 0> | 96.6 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 142.7 |
| GaAs (mp-2534) | <1 1 1> | <0 1 0> | 178.4 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 267.5 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 191.0 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 327.7 |
| BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 203.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 143.2 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 160.5 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 285.4 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 327.7 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 334.2 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 131.1 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 142.7 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 238.7 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 134.7 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 48.3 |
| Ag (mp-124) | <1 1 1> | <1 1 0> | 241.5 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 107.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 224.4 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 142.7 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 262.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 196.2 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 314.2 |
| GaSe (mp-1943) | <1 0 0> | <0 1 1> | 203.9 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 254.9 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 321.0 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 327.7 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 142.7 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 338.1 |
| DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 193.2 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 203.9 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 53.5 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 214.0 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 214.0 |
| BN (mp-984) | <1 1 0> | <0 1 1> | 101.9 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 231.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.0 |
| InAs (mp-20305) | <1 1 0> | <1 0 1> | 327.7 |
| InAs (mp-20305) | <1 1 1> | <0 1 1> | 203.9 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SrCa2In2Ge (mp-619206) | 0.2789 | 0.110 | 4 |
| GdGa (mp-20353) | 0.1530 | 0.000 | 2 |
| ErGa (mp-1018077) | 0.0841 | 0.000 | 2 |
| YGa (mp-11420) | 0.0286 | 0.000 | 2 |
| DyGa (mp-30604) | 0.0337 | 0.000 | 2 |
| HoGa (mp-1018073) | 0.0822 | 0.000 | 2 |
| Zr2CoP (mp-29152) | 0.3127 | 0.000 | 3 |
| Hf2CoP (mp-29154) | 0.2605 | 0.000 | 3 |
| Hf2NiP (mp-5918) | 0.3150 | 0.000 | 3 |
| TmGa2Pd (mp-11392) | 0.5185 | 0.000 | 3 |
| Zr2NiP (mp-29153) | 0.3489 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points96 |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Tb_3 |
Final Energy/Atom-4.4569 eV |
Corrected Energy-17.8276 eV
-17.8276 eV = -17.8276 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 103979
- 635492
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)