material
Ca6Ga6Si3(HO12)2
ID:
mp-686681
DOI:
10.17188/1284377
Final Magnetic Moment8.000 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-2.648 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 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. |
Density3.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Ga2Si(HO4)2 + CaGa4O7 + CaSiO3 + Ca2SiO4 + O2 |
Band Gap0.400 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 |
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 172.1 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 292.6 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 292.6 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 172.1 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 292.6 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 154.7 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 172.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 175.6 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 175.6 |
| TePb (mp-19717) | <1 1 0> | <1 -1 -1> | 182.5 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 292.6 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 292.6 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 292.6 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 234.1 |
| LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 234.1 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 292.6 |
| C (mp-66) | <1 0 0> | <0 0 1> | 292.6 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 292.6 |
| GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 175.3 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 175.6 |
| GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 292.6 |
| GaP (mp-2490) | <1 1 0> | <0 1 1> | 172.1 |
| TbScO3 (mp-31119) | <0 1 0> | <0 1 1> | 172.1 |
| TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 175.6 |
| TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 292.6 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 234.1 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 172.1 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 1 1> | 172.1 |
| Si (mp-149) | <1 1 0> | <0 1 1> | 172.1 |
| C (mp-48) | <1 0 0> | <0 1 1> | 172.1 |
| C (mp-48) | <1 1 0> | <0 0 1> | 175.6 |
| WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 292.6 |
| YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 117.0 |
| YAlO3 (mp-3792) | <1 1 1> | <1 -1 -1> | 182.5 |
| CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 151.2 |
| TiO2 (mp-390) | <1 0 0> | <0 0 1> | 292.6 |
| CsI (mp-614603) | <1 1 0> | <0 1 1> | 172.1 |
| MgF2 (mp-1249) | <1 1 1> | <1 -1 -1> | 182.5 |
| ZnO (mp-2133) | <1 1 0> | <0 1 0> | 151.2 |
| SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 175.3 |
| Cu (mp-30) | <1 0 0> | <0 0 1> | 292.6 |
| Cu (mp-30) | <1 1 1> | <1 -1 -1> | 182.5 |
| LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 292.6 |
| LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 292.6 |
| CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 172.1 |
| Fe2O3 (mp-24972) | <0 0 1> | <1 -1 -1> | 182.5 |
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 |
|---|---|---|---|
| Li4Ni7(PO4)6 (mp-861539) | 0.6427 | 0.062 | 4 |
| K2Ni2(MoO4)3 (mp-565204) | 0.6770 | 0.000 | 4 |
| SrNi2(PO4)2 (mp-19647) | 0.6621 | 0.002 | 4 |
| Rb2Ni2(MoO4)3 (mp-19661) | 0.6620 | 0.000 | 4 |
| Na4Ni7(PO4)6 (mp-19470) | 0.6001 | 0.008 | 4 |
| Ca6Al6Si3(HO12)2 (mp-677618) | 0.2435 | 0.083 | 5 |
| SrMgCo(PO4)2 (mvc-2989) | 0.6507 | 0.026 | 5 |
| SrMgV(PO4)2 (mvc-2997) | 0.6125 | 0.027 | 5 |
| SrMgNi(PO4)2 (mvc-2996) | 0.6149 | 0.010 | 5 |
| SrZnFe(PO4)2 (mvc-3016) | 0.6661 | 0.023 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ga_d Si H O |
Final Energy/Atom-6.4217 eV |
Corrected Energy-560.2913 eV
-560.2913 eV = -526.5814 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
User remarks:
- Ordering of Disordered Crystal
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)