material
Ca5DyTi5Fe(SiO5)6
ID:
mp-743624
DOI:
10.17188/1288035
Final Magnetic Moment5.006 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.420 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density3.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDy2SiO5 + CaTiSiO5 + Fe2O3 + SiO2 |
Band Gap2.764 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| GaN (mp-804) | <0 0 1> | <0 0 1> | 197.2 |
| GaN (mp-804) | <1 0 0> | <0 1 -1> | 268.4 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 354.9 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 118.3 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 157.7 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 197.2 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 276.1 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 276.1 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 316.1 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 268.4 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 227.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 354.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 276.1 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 315.5 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 197.2 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 227.4 |
| CdS (mp-672) | <1 1 0> | <0 1 1> | 261.5 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 315.5 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 276.1 |
| Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 268.4 |
| AlN (mp-661) | <0 0 1> | <0 1 1> | 261.5 |
| AlN (mp-661) | <1 0 0> | <1 1 1> | 233.2 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 157.7 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 197.2 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 197.2 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 315.5 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 -1> | 268.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 276.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 315.5 |
| Te2Mo (mp-602) | <1 0 0> | <0 1 -1> | 268.4 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 276.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 276.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 354.9 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 276.1 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 276.1 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 276.1 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 354.9 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 276.1 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 227.4 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 -1 1> | 155.7 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 276.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 197.2 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 276.1 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 276.1 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 158.1 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 276.1 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 354.9 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 87.2 |
| C (mp-66) | <1 0 0> | <0 0 1> | 276.1 |
| C (mp-66) | <1 1 0> | <0 0 1> | 197.2 |
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 |
|---|---|---|---|
| Li2Cr2O7 (mp-770745) | 0.6731 | 0.068 | 3 |
| CaGe2O5 (mp-554678) | 0.6203 | 0.014 | 3 |
| MnSi2O5 (mp-19351) | 0.4409 | 0.103 | 3 |
| CaGe2O5 (mp-3707) | 0.4238 | 0.006 | 3 |
| In2PO5 (mp-31232) | 0.6074 | 0.000 | 3 |
| NaGeSbO5 (mp-6526) | 0.3360 | 0.000 | 4 |
| CaTiSiO5 (mp-6109) | 0.2250 | 0.000 | 4 |
| CaFeSiO5 (mvc-3263) | 0.2153 | 0.065 | 4 |
| CaTiSiO5 (mp-6440) | 0.2264 | 0.000 | 4 |
| CaTaAlO5 (mp-15733) | 0.3492 | 0.000 | 4 |
| NaAlPO4F (mp-8678) | 0.3050 | 0.002 | 5 |
| CaAlSiO4F (mp-6873) | 0.3519 | 0.029 | 5 |
| CaMgAsO4F (mp-558016) | 0.3131 | 0.000 | 5 |
| CaMgAsO4F (mp-7035) | 0.2655 | 0.000 | 5 |
| Ca5Mg5P5O21F4 (mp-686434) | 0.4529 | 0.026 | 5 |
| NaCa4TaTi4(SiO5)5 (mp-694049) | 0.1525 | 0.000 | 6 |
| Ca10Ti8NbAl(SiO5)10 (mp-693409) | 0.1714 | 0.004 | 6 |
| NaCa4Ti4Nb(SiO5)5 (mp-720204) | 0.1409 | 0.073 | 6 |
| NaCa8SmTi10(SiO5)10 (mp-705853) | 0.1454 | 0.002 | 6 |
| NaCa9TaTi9(SiO5)10 (mp-705502) | 0.1314 | 0.000 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv Dy_3 Ti_pv Fe_pv Si O |
Final Energy/Atom-7.9987 eV |
Corrected Energy-407.7411 eV
-407.7411 eV = -383.9394 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction) - 2.7330 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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)