material
KTbGeS4
ID:
mp-12011
DOI:
10.17188/1188509
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 OrderingNM |
Formation Energy / Atom-1.633 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. |
Density3.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.450 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 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
-
Select radiation source:
- 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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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> | 275.0 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 124.8 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 251.0 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 295.7 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 220.8 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 124.8 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 265.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 282.2 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 166.4 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 275.0 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 176.6 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 330.0 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 177.4 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 309.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 236.5 |
| KCl (mp-23193) | <1 0 0> | <0 1 1> | 282.2 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 176.6 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 249.6 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 265.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 249.6 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 220.0 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 132.5 |
| TePb (mp-19717) | <1 1 0> | <1 0 -1> | 62.4 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 220.0 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 220.0 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 220.8 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 275.0 |
| CdS (mp-672) | <1 1 0> | <1 0 -1> | 249.6 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 309.1 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 265.0 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 110.0 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 44.2 |
| Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 166.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 353.3 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 177.4 |
| GaSe (mp-1943) | <1 1 0> | <1 0 0> | 118.3 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 309.1 |
| BN (mp-984) | <1 0 0> | <1 1 -1> | 249.6 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 275.0 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 242.3 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 309.1 |
| MoS2 (mp-1434) | <1 0 0> | <1 1 1> | 200.2 |
| MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 275.0 |
| Al (mp-134) | <1 0 0> | <1 0 -1> | 249.6 |
| Al (mp-134) | <1 1 0> | <1 0 -1> | 249.6 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 295.7 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 132.5 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 220.0 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 176.6 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 353.3 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectricity
Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2) |
|||||
|---|---|---|---|---|---|
| 0.00000 | 0.00000 | 0.00000 | -0.03245 | 0.00000 | -0.07065 |
| -0.17682 | 0.21980 | 0.09412 | 0.00000 | -0.00161 | 0.00000 |
| 0.00000 | 0.00000 | 0.00000 | -0.07739 | 0.00000 | 0.01007 |
Piezoelectric Modulus ‖eij‖max0.29739 C/m2 |
Crystallographic Direction vmax |
|---|
| 0.00000 |
| -1.00000 |
| 1.00000 |
Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 3.79 | 0.00 | 0.07 |
| 0.00 | 5.03 | 0.00 |
| 0.07 | 0.00 | 5.29 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 7.58 | 0.00 | 0.00 |
| 0.00 | 12.77 | 0.00 |
| 0.00 | 0.00 | 13.08 |
Polycrystalline dielectric constant
εpoly∞
4.70
|
Polycrystalline dielectric constant
εpoly
11.14
|
Refractive Index n2.17 |
Potentially ferroelectric?Unknown |
Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Eu2GeO5 (mp-648448) | 0.4738 | 0.000 | 3 |
| Dy2SiO5 (mp-752405) | 0.4656 | 0.023 | 3 |
| Sr2GeSe4 (mp-30293) | 0.4818 | 0.000 | 3 |
| Sr2SnS4 (mp-30294) | 0.4455 | 0.000 | 3 |
| Gd2GeO5 (mp-561584) | 0.4980 | 0.000 | 3 |
| KNdGeS4 (mp-861866) | 0.1879 | 0.000 | 4 |
| KYGeS4 (mp-863755) | 0.0521 | 0.000 | 4 |
| KYSiS4 (mp-863754) | 0.1983 | 0.000 | 4 |
| KSmGeSe4 (mp-11634) | 0.2145 | 0.000 | 4 |
| KCeGeSe4 (mp-21176) | 0.2114 | 0.000 | 4 |
| K3WS3ClO (mp-565818) | 0.7377 | 0.150 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Tb_3 Ge_d S |
Final Energy/Atom-5.0975 eV |
Corrected Energy-75.3893 eV
Uncorrected energy = -71.3653 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Corrected energy = -75.3893 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 409811
Submitted by
User remarks:
- Potassium terbium tetrasulfidogermanate
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)