material
LiSi4NiO10
ID:
mp-766753
DOI:
10.17188/1297061
Final Magnetic Moment5.996 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-2.767 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density2.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Ni3O4 + SiO2 + O2 |
Band Gap1.434 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 MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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
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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 0 1> | 323.8 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 283.3 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 171.8 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 246.6 |
| AlN (mp-661) | <1 0 1> | <1 0 -1> | 177.6 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 121.4 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 202.4 |
| GaN (mp-804) | <1 0 0> | <1 0 -1> | 118.4 |
| GaN (mp-804) | <1 1 0> | <1 0 -1> | 59.2 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 284.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 283.3 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 171.5 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 242.9 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 308.3 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 323.8 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 177.6 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 121.4 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 202.4 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 246.6 |
| CdS (mp-672) | <0 0 1> | <1 0 -1> | 296.0 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 257.7 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 257.3 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 202.4 |
| CdS (mp-672) | <1 0 0> | <0 1 1> | 284.5 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 308.3 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 161.9 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 202.4 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 177.6 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 323.8 |
| Te2W (mp-22693) | <0 1 1> | <1 0 1> | 171.8 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 161.9 |
| YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 246.6 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 121.4 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 202.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 283.3 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 283.3 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 202.4 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 283.3 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 242.9 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 242.9 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 185.0 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 202.4 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 308.3 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 185.0 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 296.0 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 283.3 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 283.3 |
| MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 284.5 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 202.4 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 85.9 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| P4N6O (mp-28950) | 0.4347 | 0.000 | 3 |
| P4N6O (mp-531317) | 0.5462 | 0.011 | 3 |
| LiAl(Si2O5)2 (mp-6442) | 0.2097 | 0.000 | 4 |
| LiFe(Si2O5)2 (mp-861468) | 0.0945 | 0.009 | 4 |
| LiFe(SiO3)2 (mp-863885) | 0.4780 | 0.064 | 4 |
| LiFe2(SiO4)2 (mp-780871) | 0.5692 | 0.106 | 4 |
| LiTi(Si2O5)2 (mp-757716) | 0.1283 | 0.062 | 4 |
| P3N5 (mp-567907) | 0.4329 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Si Ni_pv O |
Final Energy/Atom-7.1149 eV |
Corrected Energy-246.0498 eV
-246.0498 eV = -227.6760 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 4.3280 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)