material
Ta5P3
ID:
mp-21799
DOI:
10.17188/1197170
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-0.757 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density13.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2P + TaP |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 315.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 197.4 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.9 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 287.3 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 355.3 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 276.4 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 355.3 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 276.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 355.3 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 355.3 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 287.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 197.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 276.4 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 276.4 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 197.4 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 236.9 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 87.2 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 157.9 |
| Te2W (mp-22693) | <0 1 1> | <0 1 0> | 174.5 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 261.7 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 315.9 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 261.7 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 197.4 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.4 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 118.4 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 197.4 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 118.4 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 276.4 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 276.4 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 276.4 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 276.4 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 197.4 |
| BN (mp-984) | <0 0 1> | <0 1 1> | 191.5 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 261.7 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 276.4 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 287.3 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 261.7 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 355.3 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 315.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 355.3 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 276.4 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 197.4 |
| TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 276.4 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 287.3 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 355.3 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 355.3 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 315.9 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 261.7 |
| C (mp-66) | <1 1 0> | <0 0 1> | 197.4 |
| C (mp-66) | <1 1 1> | <0 0 1> | 355.3 |
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Lu6CuTe2 (mp-642315) | 0.5543 | 0.000 | 3 |
| Y6AgTe2 (mp-642238) | 0.5623 | 0.000 | 3 |
| Sc6AgTe2 (mp-30203) | 0.5607 | 0.012 | 3 |
| Lu6AgTe2 (mp-569414) | 0.5785 | 0.000 | 3 |
| Hf5CoAs3 (mp-505333) | 0.5650 | 0.000 | 3 |
| Nb5P3 (mp-648999) | 0.1842 | 0.000 | 2 |
| Ta2P (mp-22477) | 0.4358 | 0.000 | 2 |
| Nb5As3 (mp-623038) | 0.3348 | 0.000 | 2 |
| Ti2S (mp-616559) | 0.4106 | 0.000 | 2 |
| Nb7P4 (mp-18254) | 0.4890 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv P |
Final Energy/Atom-10.1977 eV |
Corrected Energy-652.6529 eV
-652.6529 eV = -652.6529 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 200788
Submitted by
User remarks:
- Tantalum phosphide (5/3)
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)