material
MnSe
ID:
mp-10204
DOI:
10.17188/1186814
Final Magnetic Moment8.683 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.349 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density5.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnSe |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
|---|---|---|---|
| GaN (mp-804) | <0 0 1> | <0 0 1> | 116.1 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 184.4 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 138.3 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 264.1 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 299.6 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 167.7 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 230.5 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.3 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 237.7 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 232.2 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 116.1 |
| AlN (mp-661) | <1 0 0> | <1 1 1> | 125.9 |
| AlN (mp-661) | <1 0 1> | <1 1 1> | 209.8 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 270.9 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 199.6 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 206.4 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 92.2 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 206.4 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.6 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.9 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 193.5 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.7 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.4 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 283.8 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 322.5 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 343.4 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 184.4 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 270.9 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 335.6 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 206.4 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.9 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 193.5 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.7 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 132.1 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 116.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 199.6 |
| CdS (mp-672) | <1 0 0> | <1 1 1> | 83.9 |
| CdS (mp-672) | <0 0 1> | <1 0 1> | 184.9 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 199.6 |
| CdS (mp-672) | <1 0 1> | <1 1 1> | 293.7 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 193.5 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.3 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 199.6 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 184.9 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 276.6 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 115.2 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 299.6 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 184.9 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 309.6 |
| YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 125.9 |
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 |
|---|---|---|---|
| LiNi9S10 (mp-676685) | 0.4810 | 0.101 | 3 |
| LiNi9S10 (mp-774863) | 0.4129 | 0.105 | 3 |
| ScAgSe2 (mp-12908) | 0.5349 | 0.000 | 3 |
| TmAgTe2 (mp-12953) | 0.2660 | 0.015 | 3 |
| GdAgSe2 (mp-1097028) | 0.3418 | 0.002 | 3 |
| CrAs (mp-568565) | 0.0043 | 0.014 | 2 |
| CoS (mp-1274) | 0.0534 | 0.194 | 2 |
| VSe (mp-684672) | 0.0440 | 0.178 | 2 |
| TiSb (mp-2187) | 0.0531 | 0.000 | 2 |
| HfC (mp-1096993) | 0.0405 | 0.203 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Se |
Final Energy/Atom-6.6730 eV |
Corrected Energy-26.6919 eV
-26.6919 eV = -26.6919 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 76218
Submitted by
User remarks:
- High pressure experimental phase
- Manganese selenide - HP
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)