Final Magnetic Moment0.001 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-0.070 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.180 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. |
Density6.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuBr |
Band Gap0.300 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 201.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 143.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 86.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 172.7 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 199.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 81.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 285.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 28.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 40.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 49.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 259.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 162.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 199.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 349.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 86.4 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 249.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 122.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 325.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 149.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 81.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 325.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 162.9 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 249.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 122.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 122.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 86.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 162.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 259.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 162.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 199.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 259.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 143.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 244.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 199.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 199.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 345.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 143.9 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 199.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 244.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 162.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 259.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 316.7 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 349.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 122.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 162.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 162.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 162.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 143.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
39 | 23 | 23 | 0 | 0 | 0 |
23 | 39 | 23 | 0 | 0 | 0 |
23 | 23 | 39 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
43.8 | -16 | -16 | 0 | 0 | 0 |
-16 | 43.8 | -16 | 0 | 0 | 0 |
-16 | -16 | 43.8 | 0 | 0 | 0 |
0 | 0 | 0 | 79.6 | 0 | 0 |
0 | 0 | 0 | 0 | 79.6 | 0 |
0 | 0 | 0 | 0 | 0 | 79.6 |
Shear Modulus GV11 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR28 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.037 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
BiSe (mp-568844) | 0.0000 | 0.151 | 2 |
LiS (mp-32641) | 0.0000 | 0.436 | 2 |
GdAs (mp-510374) | 0.0000 | 0.000 | 2 |
PuBi (mp-990493) | 0.0000 | 0.024 | 2 |
GdS (mp-510402) | 0.0000 | 0.000 | 2 |
As (mp-10) | 0.0000 | 0.112 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.400 | 1 |
C (mp-998866) | 0.0000 | 2.755 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Br |
Final Energy/Atom-2.9382 eV |
Corrected Energy-5.8763 eV
-5.8763 eV = -5.8763 eV (uncorrected energy)
|
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)