Final Magnetic Moment0.043 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.015 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.254 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. |
Density2.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeS + Li2S |
Band Gap0.166 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 MauguinP42/mcm [132] |
Hall-P 4c 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 171.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 228.6 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 228.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 295.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 46.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 57.1 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 285.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 197.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 197.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 262.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 164.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 164.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 199.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 232.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 266.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 187.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 361.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 139.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 46.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 92.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 278.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 164.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 295.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 46.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 57.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 164.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 46.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 328.4 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 228.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 32.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 229.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 232.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 262.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 46.4 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 278.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 262.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 164.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 185.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 228.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 228.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 33.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 46.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 229.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 228.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
53 | 16 | 12 | -0 | 0 | -0 |
16 | 53 | 12 | -0 | 0 | -0 |
12 | 12 | 68 | -0 | 0 | 0 |
-0 | -0 | -0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | -0 |
-0 | -0 | 0 | 0 | -0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.0 | -5.6 | -2.7 | -0.0 | -0.2 | 0.0 |
-5.6 | 21.0 | -2.7 | 0.1 | 0.0 | 0.0 |
-2.7 | -2.7 | 15.5 | 0.0 | -0.1 | -0.0 |
-0.0 | 0.1 | 0.0 | 103.3 | 0.0 | -0.2 |
-0.2 | 0.0 | -0.1 | 0.0 | 103.3 | 0.1 |
0.0 | 0.0 | -0.0 | -0.2 | 0.1 | 64.7 |
Shear Modulus GV16 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR28 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy0.81 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuS2 (mp-754086) | 0.1810 | 0.094 | 3 |
Ce4Se3O4 (mp-552177) | 0.7213 | 0.012 | 3 |
Li5GaO4 (mp-37207) | 0.6169 | 0.194 | 3 |
Eu(Ni5P3)2 (mp-21672) | 0.7364 | 0.000 | 3 |
Ba(Ni5P3)2 (mp-14765) | 0.7214 | 0.006 | 3 |
Bi2O3 (mp-1017551) | 0.4981 | 0.169 | 2 |
Bi2O3 (mp-637599) | 0.6947 | 0.358 | 2 |
Be3P2 (mp-567841) | 0.7370 | 0.000 | 2 |
Ti2H3 (mp-1079127) | 0.6230 | 0.011 | 2 |
Bi2O3 (mp-1080122) | 0.2227 | 0.145 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Fe_pv S |
Final Energy/Atom-4.8621 eV |
Corrected Energy-50.6330 eV
Uncorrected energy = -48.6210 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Corrected energy = -50.6330 eV
|
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)