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 OrderingNM |
Formation Energy / Atom-1.142 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density2.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiH2BrO5 + H2O |
Band Gap3.123 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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) | <1 0 1> | <0 0 1> | 216.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 162.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 90.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 54.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 135.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 140.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 210.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 216.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 45.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 54.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 216.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 180.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 225.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 233.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 90.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 315.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 180.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 45.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 225.0 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 189.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 45.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 155.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 216.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 210.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 315.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 54.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 162.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 45.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 225.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 233.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 225.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 135.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 233.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 225.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 270.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 233.8 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 284.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 281.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 180.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 216.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 216.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 315.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 162.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 270.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 135.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 216.1 |
BN (mp-984) | <1 1 0> | <1 0 0> | 135.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 162.1 |
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 | 0.00000 | 0.10849 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.10850 | 0.00000 | 0.00000 |
-0.01161 | -0.01161 | -0.07634 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.10850 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.50 | -0.00 | 0.00 |
-0.00 | 2.50 | 0.00 |
0.00 | 0.00 | 2.30 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.15 | -0.00 | 0.00 |
-0.00 | 6.15 | 0.00 |
0.00 | 0.00 | 5.00 |
Polycrystalline dielectric constant
εpoly∞
2.43
|
Polycrystalline dielectric constant
εpoly
5.77
|
Refractive Index n1.56 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HgH12(ClO7)2 (mp-634466) | 0.5018 | 0.018 | 4 |
LiH6ClO7 (mp-23797) | 0.3740 | 0.007 | 4 |
CoH12(BrO7)2 (mp-643575) | 0.4667 | 0.018 | 4 |
ZnH4SeO6 (mp-605344) | 0.5067 | 0.018 | 4 |
LiMnH6O7 (mp-25568) | 0.0781 | 0.069 | 4 |
Mg3B2P2(H9O10)2 (mp-707392) | 0.4944 | 0.009 | 5 |
Zn5P6H22(NO11)2 (mp-758996) | 0.5620 | 0.016 | 5 |
MnAl2P2(HO)18 (mp-541151) | 0.5402 | 0.023 | 5 |
MgFe2P2(HO)18 (mp-25521) | 0.5413 | 0.014 | 5 |
MgAl2P2(HO)18 (mp-24505) | 0.5462 | 0.020 | 5 |
InBP2H5NO9 (mp-752709) | 0.6835 | 0.000 | 6 |
NaNi3P4H8NO16 (mp-761432) | 0.7008 | 0.000 | 6 |
CaH20C4S4(NO6)2 (mp-24272) | 0.6622 | 0.177 | 6 |
NiH32C8S4(NO5)2 (mp-579895) | 0.6854 | 0.150 | 6 |
LiH8C2S2NO5 (mp-605006) | 0.6484 | 0.196 | 6 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.7115 | 0.215 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv H Br O |
Final Energy/Atom-4.6552 eV |
Corrected Energy-149.4890 eV
-149.4890 eV = -139.6570 eV (uncorrected energy) - 9.8321 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)