Final Magnetic Moment5.001 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-1.888 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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. |
Density2.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFe(CO3)2 |
Band Gap2.129 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 MauguinP21 [4] |
HallP 2yb |
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> | <1 1 -1> | 178.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 80.5 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 161.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 201.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 120.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 248.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 198.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 347.4 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 178.6 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 252.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 245.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 201.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 198.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 281.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 337.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 223.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 214.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 120.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 214.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 201.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 201.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 347.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 202.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 367.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 149.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 148.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 201.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 241.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 245.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 245.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 201.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 160.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 99.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 248.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 214.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 160.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 198.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 248.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 297.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 201.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 120.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 337.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 275.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 201.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 275.9 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 202.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 245.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 99.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 245.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 337.2 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.12772 | 0.00000 | 0.34173 |
-0.14037 | -0.16973 | -0.04064 | 0.00000 | -0.01237 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.20836 | 0.00000 | 0.19548 |
Piezoelectric Modulus ‖eij‖max0.39380 C/m2 |
Crystallographic Direction vmax |
---|
-2.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.78 | 0.00 | -0.36 |
0.00 | 3.82 | 0.00 |
-0.36 | 0.00 | 2.72 |
Dielectric Tensor εij (total) |
||
---|---|---|
25.04 | 0.00 | 2.86 |
0.00 | 8.91 | 0.00 |
2.86 | 0.00 | 6.99 |
Polycrystalline dielectric constant
εpoly∞
3.10
|
Polycrystalline dielectric constant
εpoly
13.65
|
Refractive Index n1.76 |
Potentially ferroelectric?Unknown |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv C O |
Final Energy/Atom-7.0457 eV |
Corrected Energy-154.8065 eV
-154.8065 eV = -140.9131 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 5.4660 eV (MP Advanced 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)