Final Magnetic Moment3.999 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-1.266 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. |
Density2.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.719 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 234.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 285.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 200.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 187.9 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 206.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 200.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 206.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 275.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 251.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 234.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 140.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 328.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 251.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 251.6 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 266.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 266.8 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 251.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 266.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 187.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 201.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 206.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 266.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 328.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 285.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 215.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 328.9 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 266.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 328.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 206.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 328.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 266.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 94.0 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 250.6 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 266.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 67.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 200.1 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 250.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 94.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 328.9 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 66.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 302.0 |
MoS2 (mp-1434) | <1 0 1> | <1 1 1> | 215.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 328.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 251.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 200.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 133.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 328.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 200.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 251.6 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.74 | 0.00 | -0.00 |
0.00 | 2.54 | 0.00 |
-0.00 | 0.00 | 2.73 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.81 | 0.00 | -0.14 |
0.00 | 4.98 | 0.00 |
-0.14 | 0.00 | 5.11 |
Polycrystalline dielectric constant
εpoly∞
2.67
|
Polycrystalline dielectric constant
εpoly
4.96
|
Refractive Index n1.63 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sb8Cl27F13 (mp-675493) | 0.7488 | 0.102 | 3 |
Al(HO)3 (mp-626631) | 0.7152 | 0.084 | 3 |
MnH8(BrO2)2 (mp-540545) | 0.6615 | 0.014 | 4 |
FeH8(ClO2)2 (mp-744948) | 0.2778 | 0.007 | 4 |
MnH8(ClO2)2 (mp-25706) | 0.6415 | 0.019 | 4 |
CoH8(BrO2)2 (mp-25494) | 0.1076 | 0.010 | 4 |
CaH8(ClO2)2 (mp-24384) | 0.3651 | 0.004 | 4 |
RbMnH4Cl3O2 (mp-25567) | 0.6575 | 0.000 | 5 |
Na4TeH10(SeO8)2 (mp-601342) | 0.7455 | 0.330 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: H O Fe_pv Br |
Final Energy/Atom-4.7216 eV |
Corrected Energy-152.7321 eV
-152.7321 eV = -141.6478 eV (uncorrected energy) - 5.6183 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)