Final Magnetic Moment0.004 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-1.792 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density3.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2O + LiBr |
Band Gap4.288 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.001 | 269.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.004 | 79.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.006 | 63.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.006 | 158.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.007 | 142.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.009 | 63.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.010 | 63.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.010 | 142.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.012 | 364.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.020 | 15.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.020 | 142.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.028 | 190.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.029 | 63.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.038 | 122.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.038 | 206.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.045 | 269.7 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.046 | 222.1 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.047 | 174.5 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.047 | 349.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.047 | 222.1 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.048 | 269.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.049 | 142.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.052 | 269.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.067 | 264.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.067 | 333.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.068 | 245.0 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.076 | 63.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.076 | 206.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.081 | 158.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.082 | 317.2 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.086 | 259.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.086 | 142.8 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.090 | 237.9 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.094 | 31.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.096 | 237.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.103 | 253.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.103 | 253.8 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.103 | 317.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.105 | 79.3 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.110 | 31.7 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.115 | 122.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.116 | 253.8 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.119 | 259.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.125 | 15.9 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.125 | 253.8 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 0.128 | 264.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.129 | 79.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.130 | 95.2 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.131 | 122.5 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.132 | 142.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
72 | 22 | 26 | 0 | 0 | 0 |
22 | 72 | 26 | 0 | 0 | 0 |
26 | 26 | 51 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.3 | -2.6 | -7.4 | 0 | 0 | 0 |
-2.6 | 17.3 | -7.4 | 0 | 0 | 0 |
-7.4 | -7.4 | 26.8 | 0 | 0 | 0 |
0 | 0 | 0 | 37.6 | 0 | 0 |
0 | 0 | 0 | 0 | 37.6 | 0 |
0 | 0 | 0 | 0 | 0 | 29.7 |
Shear Modulus GV26 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR37 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH38 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K3Co2F7 (mp-555480) | 0.3483 | 0.000 | 3 |
Sr3Hf2O7 (mp-779517) | 0.3797 | 0.021 | 3 |
Rb3Mn2Cl7 (mp-23556) | 0.3729 | 0.002 | 3 |
Cs3Mg2Cl7 (mp-568137) | 0.3364 | 0.023 | 3 |
Sr3V2O7 (mp-25111) | 0.3666 | 0.000 | 3 |
SrEu2Al2O7 (mp-983228) | 0.6194 | 0.047 | 4 |
Ba3SrTa2O9 (mp-7980) | 0.6695 | 0.015 | 4 |
K2SrTa2O7 (mp-7148) | 0.5940 | 0.000 | 4 |
K2RbMn2F7 (mp-558227) | 0.4175 | 0.000 | 4 |
K2RbMn2F7 (mp-613298) | 0.4123 | 0.000 | 4 |
Ba10Mg3ZrTa6O30 (mp-686330) | 0.7219 | 0.112 | 5 |
Ba3CaZrWO9 (mp-736122) | 0.6401 | 0.175 | 5 |
Ba6Tb3Nb(SnO9)2 (mp-686370) | 0.6890 | 0.083 | 5 |
Ba4La2Ti3Nb2O18 (mp-684815) | 0.7050 | 0.042 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Br O |
Final Energy/Atom-4.0227 eV |
Corrected Energy-49.6765 eV
-49.6765 eV = -48.2719 eV (uncorrected energy) - 1.4046 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)