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-0.515 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. |
Density7.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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.
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 182.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 234.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 113.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 182.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 205.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 296.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 341.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 205.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 341.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 182.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 296.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 318.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 227.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 364.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 113.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 296.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 341.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 205.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 91.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 273.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 296.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 341.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 273.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 182.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 296.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 341.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 318.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 205.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 341.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 45.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 227.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 296.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 205.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 45.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 227.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 341.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 364.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 113.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 113.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 113.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 273.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 182.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 205.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 318.9 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 296.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 205.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 296.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 91.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 341.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
68 | 19 | 16 | 0 | 0 | 0 |
19 | 68 | 16 | 0 | 0 | 0 |
16 | 16 | 30 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.5 | -3.1 | -7.7 | 0 | 0 | 0 |
-3.1 | 17.5 | -7.7 | 0 | 0 | 0 |
-7.7 | -7.7 | 41.2 | 0 | 0 | 0 |
0 | 0 | 0 | 61.6 | 0 | 0 |
0 | 0 | 0 | 0 | 61.6 | 0 |
0 | 0 | 0 | 0 | 0 | 39.5 |
Shear Modulus GV19 GPa |
Bulk Modulus KV30 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR26 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy0.71 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmCuP2 (mp-8287) | 0.1519 | 0.000 | 3 |
SrCdBi2 (mp-568501) | 0.2498 | 0.000 | 3 |
BaCdSb2 (mp-30040) | 0.2598 | 0.015 | 3 |
UCuP2 (mp-1092246) | 0.2784 | 0.037 | 3 |
UCuP2 (mp-30534) | 0.2746 | 0.037 | 3 |
ZrCuSiP (mp-20588) | 0.5242 | 0.000 | 4 |
ZrCuGeAs (mp-1078698) | 0.5250 | 0.000 | 4 |
ZrCuSiAs (mp-9929) | 0.5501 | 0.000 | 4 |
HfCuGeAs (mp-1080723) | 0.5412 | 0.000 | 4 |
HfCuSiAs (mp-1079332) | 0.5668 | 0.000 | 4 |
CaPd2 (mp-1063133) | 0.6855 | 0.297 | 2 |
ThFe2 (mp-1062988) | 0.7175 | 0.651 | 2 |
EuPd2 (mp-1063311) | 0.7109 | 0.312 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Cd Bi |
Final Energy/Atom-3.1647 eV |
Corrected Energy-25.3179 eV
Uncorrected energy = -25.3179 eV
Corrected energy = -25.3179 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)