Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.965 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. |
Density3.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.081 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 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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> | <0 1 0> | 367.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 267.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 48.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 154.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 219.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 134.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 146.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 220.2 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 257.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 220.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 269.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 228.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 206.0 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 154.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 219.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 133.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 103.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 178.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 171.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 171.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 311.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 103.0 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 171.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 48.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 171.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 220.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 195.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 89.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 133.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 244.7 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 152.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 146.1 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 154.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 44.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 220.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 73.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 97.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 309.0 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 257.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 89.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 122.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 171.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 220.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 122.3 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 220.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 152.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 220.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 292.3 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 257.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
186 | 32 | 37 | 0 | 1 | 0 |
32 | 222 | 63 | 0 | 15 | 0 |
37 | 63 | 226 | 0 | -15 | 0 |
0 | 0 | 0 | 79 | 0 | 16 |
1 | 15 | -15 | 0 | 51 | 0 |
0 | 0 | 0 | 16 | 0 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.6 | -0.6 | -0.8 | 0 | -0.1 | 0 |
-0.6 | 5.1 | -1.5 | 0 | -1.9 | 0 |
-0.8 | -1.5 | 5.1 | 0 | 2.0 | 0 |
0 | 0 | 0 | 13.8 | 0 | -5.2 |
-0.1 | -1.9 | 2.0 | 0 | 20.7 | 0 |
0 | 0 | 0 | -5.2 | 0 | 25.6 |
Shear Modulus GV68 GPa |
Bulk Modulus KV100 GPa |
Shear Modulus GR59 GPa |
Bulk Modulus KR98 GPa |
Shear Modulus GVRH63 GPa |
Bulk Modulus KVRH99 GPa |
Elastic Anisotropy0.79 |
Poisson's Ratio0.24 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.08032 | 0.00000 | -0.17902 |
-0.03138 | -0.45210 | 0.05142 | 0.00000 | -0.08725 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.16433 | 0.00000 | 0.08736 |
Piezoelectric Modulus ‖eij‖max0.46437 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-2.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.50 | 0.00 | 0.10 |
0.00 | 11.91 | 0.00 |
0.10 | 0.00 | 11.49 |
Dielectric Tensor εij (total) |
||
---|---|---|
18.87 | 0.00 | 2.17 |
0.00 | 25.80 | 0.00 |
2.17 | 0.00 | 29.63 |
Polycrystalline dielectric constant
εpoly∞
10.97
|
Polycrystalline dielectric constant
εpoly
24.76
|
Refractive Index n3.31 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li13Ni9O22 (mp-769473) | 0.1760 | 0.008 | 3 |
Li7Ni5O12 (mp-773266) | 0.1743 | 0.007 | 3 |
LiFeO2 (mp-771995) | 0.1733 | 0.027 | 3 |
Li17Ni11O28 (mp-761525) | 0.1397 | 0.006 | 3 |
Na2PrO3 (mp-28429) | 0.1700 | 0.120 | 3 |
Li5Mn2Co5O12 (mp-764942) | 0.1616 | 0.647 | 4 |
Li8TiNi7O16 (mp-763974) | 0.1462 | 0.102 | 4 |
Li5Fe3(SnO5)2 (mp-769826) | 0.1531 | 0.019 | 4 |
Li5V5Cr2O12 (mp-774012) | 0.1584 | 0.055 | 4 |
Li5Co2Ni3O10 (mp-773251) | 0.1566 | 0.011 | 4 |
Te2Au (mp-1662) | 0.3853 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3066 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.3890 | 0.009 | 2 |
Ga2Te3 (mp-1070116) | 0.4760 | 0.334 | 2 |
Te2Au (mp-567525) | 0.3714 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.3811 | 0.139 | 5 |
Na (mp-999501) | 0.6873 | 0.114 | 1 |
Sb (mp-632286) | 0.5859 | 0.059 | 1 |
Bi (mp-23152) | 0.7190 | 0.000 | 1 |
Te (mp-570459) | 0.5643 | 0.044 | 1 |
Te (mp-105) | 0.6550 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O |
Final Energy/Atom-5.6804 eV |
Corrected Energy-155.6895 eV
-155.6895 eV = -136.3300 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 8.4275 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)