material
MnI2
ID:
mp-28013
DOI:
10.17188/1202148
Final Magnetic Moment5.000 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-0.457 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. |
Density4.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.171 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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] |
|---|---|---|---|
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 150.4 |
| GaTe (mp-542812) | <0 0 1> | <1 0 0> | 150.4 |
| Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 59.9 |
| NaCl (mp-22862) | <1 0 0> | <1 1 0> | 260.5 |
| BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 208.4 |
| GaTe (mp-542812) | <1 0 0> | <1 0 0> | 90.3 |
| Ga2O3 (mp-886) | <1 0 1> | <1 1 1> | 325.3 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 260.5 |
| Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 269.5 |
| BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 201.6 |
| TiO2 (mp-390) | <0 0 1> | <1 1 0> | 260.5 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 284.5 |
| YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 52.1 |
| YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 208.4 |
| TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 260.5 |
| BN (mp-984) | <1 0 0> | <1 1 0> | 156.3 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 260.5 |
| SiC (mp-7631) | <1 0 0> | <1 1 1> | 325.3 |
| Cu (mp-30) | <1 0 0> | <1 1 0> | 52.1 |
| GaSe (mp-1943) | <1 1 1> | <1 0 1> | 235.2 |
| YAlO3 (mp-3792) | <1 0 0> | <1 1 1> | 162.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 210.6 |
| GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 150.4 |
| NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 210.6 |
| YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 224.6 |
| TiO2 (mp-390) | <1 1 0> | <1 0 0> | 210.6 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 284.5 |
| MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 302.4 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 156.3 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 224.6 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 194.7 |
| GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 260.5 |
| C (mp-48) | <1 0 0> | <1 0 1> | 235.2 |
| GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 260.5 |
| Mg (mp-153) | <1 1 1> | <1 0 1> | 268.8 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 194.7 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 104.8 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 299.5 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 59.9 |
| ZnO (mp-2133) | <0 0 1> | <0 0 1> | 179.7 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 260.5 |
| MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 210.6 |
| ZnO (mp-2133) | <1 0 1> | <1 0 0> | 270.8 |
| WS2 (mp-224) | <1 0 1> | <1 0 1> | 235.2 |
| TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 314.4 |
| KCl (mp-23193) | <1 0 0> | <1 1 0> | 208.4 |
| C (mp-66) | <1 0 0> | <1 1 0> | 52.1 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 314.4 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 268.8 |
| CdSe (mp-2691) | <1 0 0> | <1 0 1> | 302.4 |
Elasticity
Visualize with ELATE
Stiffness Tensor Cij (GPa) |
|||||
|---|---|---|---|---|---|
| 38 | 12 | 1 | 0 | 0 | 0 |
| 12 | 38 | 1 | -0 | -0 | 0 |
| 1 | 1 | 4 | 0 | 0 | 0 |
| 0 | -0 | 0 | 0 | 0 | -0 |
| 0 | -0 | 0 | 0 | 0 | 0 |
| 0 | 0 | 0 | -0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
|---|---|---|---|---|---|
| 28.9 | -8.6 | -6 | -8.7 | 0 | 0 |
| -8.6 | 28.9 | -6 | 8.7 | 0 | 0 |
| -6 | -6 | 261.6 | 0 | 0 | 0 |
| -8.7 | 8.7 | 0 | 2174.4 | 0 | 0 |
| 0 | 0 | 0 | 0 | 2174.4 | -17.4 |
| 0 | 0 | 0 | 0 | -17.4 | 75 |
Shear Modulus GV7 GPa |
Bulk Modulus KV12 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy32.96 |
Poisson's Ratio0.27 |
Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 5.54 | -0.00 | -0.00 |
| 0.00 | 5.54 | 0.00 |
| 0.00 | 0.00 | 3.84 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 13.81 | 0.00 | 0.00 |
| 0.00 | 13.81 | 0.00 |
| 0.00 | 0.00 | 4.32 |
Polycrystalline dielectric constant
εpoly∞
4.97
|
Polycrystalline dielectric constant
εpoly
10.64
|
Refractive Index n2.23 |
Potentially ferroelectric?False |
Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CaNiWO6 (mvc-14986) | 0.6714 | 0.293 | 4 |
| LiCaNiF6 (mp-559584) | 0.6726 | 0.000 | 4 |
| LiSmAlF6 (mp-8315) | 0.5783 | 0.248 | 4 |
| NaLa6OsI12 (mp-569905) | 0.5476 | 0.000 | 4 |
| SrLa6OsI12 (mp-567419) | 0.6432 | 0.000 | 4 |
| ZnI2 (mp-570964) | 0.0467 | 0.140 | 2 |
| MnBr2 (mp-569843) | 0.0561 | 0.000 | 2 |
| FeBr2 (mp-22880) | 0.0295 | 0.000 | 2 |
| YbI2 (mp-570418) | 0.0456 | 0.000 | 2 |
| FeCl2 (mp-571096) | 0.0320 | 0.004 | 2 |
| TiNbS4 (mp-34289) | 0.1658 | 0.020 | 3 |
| Li2UI6 (mp-570813) | 0.1717 | 0.000 | 3 |
| Li2UBr6 (mp-675438) | 0.1206 | 0.000 | 3 |
| Li2UBr6 (mp-531472) | 0.1385 | 0.000 | 3 |
| HfTeSe4 (mp-989651) | 0.1881 | 0.012 | 3 |
Calculation Summary
Elasticity
MethodologyStructure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points108 |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv I |
Final Energy/Atom-4.5225 eV |
Corrected Energy-13.5674 eV
-13.5674 eV = -13.5674 eV (uncorrected energy)
|
|
Detailed input parameters and outputs for all calculations
ICSD IDs
- 33673
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)