material
Fe7Se3
ID:
mp-952967
DOI:
10.17188/1313312
Final Magnetic Moment0.358 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom0.110 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.563 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. |
Density7.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeSe + Fe |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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 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] |
|---|---|---|---|
| AlN (mp-661) | <1 1 1> | <1 0 0> | 199.7 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 299.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 224.8 |
| GaAs (mp-2534) | <1 1 1> | <1 0 1> | 109.5 |
| GaN (mp-804) | <0 0 1> | <0 1 1> | 251.6 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 89.9 |
| GaN (mp-804) | <1 1 1> | <0 1 1> | 251.6 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 251.6 |
| KCl (mp-23193) | <1 1 1> | <1 0 1> | 219.0 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 269.8 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 167.7 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.8 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 45.0 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 109.5 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 224.8 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 45.0 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 224.8 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 99.8 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 70.8 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 219.0 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 314.8 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 299.5 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 314.8 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 269.8 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 45.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 83.9 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 134.9 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 179.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 269.8 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 219.0 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 89.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 219.0 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 45.0 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 224.8 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 224.8 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 314.8 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 45.0 |
| CdTe (mp-406) | <1 1 1> | <1 0 1> | 219.0 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 224.8 |
| Te2W (mp-22693) | <0 1 0> | <0 1 0> | 212.4 |
| YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 260.8 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 179.9 |
| TePb (mp-19717) | <1 1 1> | <1 0 1> | 219.0 |
| TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 70.8 |
| TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 224.8 |
| TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 70.8 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 99.8 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 224.8 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 314.8 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 179.9 |
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 |
|---|---|---|---|
| RbTh3F13 (mp-866684) | 0.6414 | 0.087 | 3 |
| Ce7(GePd2)2 (mp-683992) | 0.6335 | 0.190 | 3 |
| La2PbF8 (mp-676816) | 0.6163 | 0.030 | 3 |
| UFe5Sn (mp-21701) | 0.6050 | 0.123 | 3 |
| Sc3(MnGa3)2 (mp-30652) | 0.6391 | 0.055 | 3 |
| MgSi (mp-1073720) | 0.5334 | 0.237 | 2 |
| MgSi (mp-1073695) | 0.5561 | 0.156 | 2 |
| Mg4Si3 (mp-1074327) | 0.5160 | 0.219 | 2 |
| Mg4Si3 (mp-1074639) | 0.5275 | 0.226 | 2 |
| Nb2Se (mp-27793) | 0.5485 | 0.000 | 2 |
| Rb (mp-640416) | 0.6292 | 0.057 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Se |
Final Energy/Atom-6.5774 eV |
Corrected Energy-263.0953 eV
-263.0953 eV = -263.0953 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- Substituion
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)