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-1.254 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.110 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. |
Density2.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiHO + LiHSeO3 + H2O + N2 + Se |
Band Gap3.865 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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.
Apply Gaussian smoothing:
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> | <1 0 1> | 297.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 99.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 140.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 253.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 168.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 253.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 190.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 84.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 285.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 297.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 84.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 284.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 140.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 84.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 272.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 272.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 281.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 190.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 95.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 365.6 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 284.9 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 284.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 95.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 84.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 253.1 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 272.1 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 272.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 365.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 225.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 365.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 365.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 281.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 262.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 285.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 196.9 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 297.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 253.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 365.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 272.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 365.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 281.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 225.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 272.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 309.3 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 131.5 |
BN (mp-984) | <0 0 1> | <1 1 0> | 131.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 84.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 196.9 |
BN (mp-984) | <1 1 0> | <1 1 0> | 131.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PH4N3 (mp-28892) | 0.6400 | 0.000 | 3 |
PHN2 (mp-35220) | 0.6203 | 0.002 | 3 |
Ag3(PO4)2 (mp-36383) | 0.6527 | 0.000 | 3 |
PHN2 (mp-697139) | 0.6084 | 0.000 | 3 |
Li2Cr2O7 (mp-772666) | 0.7049 | 0.079 | 3 |
BeH4NF3 (mp-696961) | 0.4445 | 0.022 | 4 |
H10S(NO)4 (mp-707020) | 0.5625 | 0.123 | 4 |
PH4NO3 (mp-706986) | 0.4012 | 0.000 | 4 |
BeH8(ClO2)2 (mp-23776) | 0.5489 | 0.000 | 4 |
PH6(NO)2 (mp-706622) | 0.4931 | 0.015 | 4 |
ZnPH4NO4 (mp-759413) | 0.5213 | 0.000 | 5 |
LiBeH4NF4 (mp-706611) | 0.5083 | 0.025 | 5 |
LiH4SNO4 (mp-740717) | 0.4923 | 0.004 | 5 |
LiH2SNO3 (mp-699450) | 0.5382 | 0.128 | 5 |
BePH4NO4 (mp-24473) | 0.5033 | 0.000 | 5 |
AgP2H8SN7O2 (mp-696992) | 0.5744 | 0.173 | 6 |
LiPH4NO3F (mp-720554) | 0.6273 | 0.015 | 6 |
Zn2P3H19C4(NO6)2 (mp-535004) | 0.5552 | 0.033 | 6 |
Zn4P3H10C2NO13 (mp-736581) | 0.6024 | 0.029 | 6 |
ZnGaP2H4NO8 (mp-721013) | 0.4410 | 0.009 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.5486 | 0.038 | 7 |
MnP2H36C12N6(ClO)2 (mp-743961) | 0.7471 | 0.158 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv H Se N O |
Final Energy/Atom-5.1905 eV |
Corrected Energy-241.2616 eV
Uncorrected energy = -228.3816 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV
Corrected energy = -241.2616 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)