material
TlP5
ID:
mp-27411
DOI:
10.17188/1201634
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-0.029 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. |
Density4.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.181 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 MauguinPmc21 [26] |
HallP 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Band Structure
Density of States
sign indicates spin ↑ ↓
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 0 0> | 270.1 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 331.6 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 142.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 142.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 236.8 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 331.6 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 180.1 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 203.5 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 236.8 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 331.6 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 331.6 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 142.1 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 236.8 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 331.6 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 101.7 |
| CdS (mp-672) | <1 1 1> | <1 0 1> | 101.7 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 284.2 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 331.6 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 236.8 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 331.6 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 331.6 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 270.1 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 47.4 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 142.1 |
| GaSe (mp-1943) | <1 1 0> | <0 0 1> | 236.8 |
| GaSe (mp-1943) | <1 1 1> | <0 0 1> | 236.8 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 331.6 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 331.6 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 242.5 |
| GaSe (mp-1943) | <0 0 1> | <0 1 1> | 281.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 90.0 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 142.1 |
| MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 281.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 331.6 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 161.7 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 331.6 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 142.1 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 270.1 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 142.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 47.4 |
| CdTe (mp-406) | <1 1 0> | <0 1 1> | 187.4 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 331.6 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 236.8 |
| C (mp-66) | <1 0 0> | <1 0 1> | 101.7 |
| MgO (mp-1265) | <1 1 0> | <0 1 1> | 281.1 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 236.8 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 94.7 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 331.6 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 142.1 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 236.8 |
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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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CuAs4S3Cl (mp-558199) | 0.7422 | 0.005 | 4 |
| Rb2Ag(AsSe2)3 (mp-541916) | 0.7194 | 0.000 | 4 |
| K2Ag(AsSe2)3 (mp-541915) | 0.7428 | 0.000 | 4 |
| Cs3As11 (mp-573812) | 0.6759 | 0.000 | 2 |
| RbAgSe4 (mp-18585) | 0.6883 | 0.000 | 3 |
| K6Sn3As5 (mp-28728) | 0.7023 | 0.000 | 3 |
| CsAgSe4 (mp-18105) | 0.6991 | 0.000 | 3 |
| CsCuS4 (mp-18003) | 0.6602 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points18 |
U Values-- |
PseudopotentialsVASP PAW: P Tl_d |
Final Energy/Atom-4.9275 eV |
Corrected Energy-118.2594 eV
-118.2594 eV = -118.2594 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 15021
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)