Final Magnetic Moment0.903 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-1.061 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density2.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKFe2S3 + K9Fe2S7 + FeS2 |
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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 174.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 69.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 303.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 174.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 174.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 181.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 242.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 314.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 209.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 121.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 181.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 209.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 303.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 314.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 60.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 174.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 174.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 317.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 139.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 244.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 60.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 209.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 181.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 181.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 244.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 181.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 314.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 139.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 349.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 244.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 314.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 314.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 174.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 174.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 317.1 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 174.5 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 244.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 174.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 314.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 244.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 244.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 303.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 244.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 237.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 174.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 303.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 244.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 314.2 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 237.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 244.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
23 | 12 | 9 | 0 | -0 | 0 |
12 | 26 | 10 | 0 | -2 | 0 |
9 | 10 | 73 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | -0 |
-0 | -2 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | -0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
58 | -24.9 | -3.8 | 0 | -1.5 | 0 |
-24.9 | 51.6 | -3.9 | 0 | 6.8 | 0 |
-3.8 | -3.9 | 14.7 | 0 | -1.1 | 0 |
0 | 0 | 0 | 321.6 | 0 | 19.1 |
-1.5 | 6.8 | -1.1 | 0 | 84.2 | 0 |
0 | 0 | 0 | 19.1 | 0 | 131.8 |
Shear Modulus GV11 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR17 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH19 GPa |
Elastic Anisotropy3.16 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KFeSe2 (mp-9884) | 0.1793 | 0.000 | 3 |
RbFeSe2 (mp-7086) | 0.1558 | 0.026 | 3 |
RbFeS2 (mp-5372) | 0.1879 | 0.000 | 3 |
RbFeSe2 (mp-917532) | 0.1694 | 0.026 | 3 |
RbFeS2 (mp-1080808) | 0.1413 | 0.000 | 3 |
K2NbCuS4 (mp-9763) | 0.1886 | 0.000 | 4 |
Cs2MnSnTe4 (mp-22235) | 0.2306 | 0.000 | 4 |
Rb2TaCuS4 (mp-11923) | 0.1906 | 0.000 | 4 |
Rb2VCuS4 (mp-15219) | 0.2473 | 0.000 | 4 |
Rb2NbCuS4 (mp-15221) | 0.1953 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Fe_pv S |
Final Energy/Atom-5.1927 eV |
Corrected Energy-44.1954 eV
-44.1954 eV = -41.5415 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)