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-0.598 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density6.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaSb2 + Ba(CdSb)2 |
Band Gap0.006 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 127.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 229.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 233.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 276.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 255.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 170.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 319.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 191.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 106.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 234.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 234.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 361.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 234.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 42.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 298.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 170.3 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 127.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 276.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 170.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 319.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 85.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 319.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 170.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 21.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 149.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 361.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 127.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 170.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 149.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 85.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 319.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 106.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 340.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 255.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 298.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 106.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 340.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 42.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 298.0 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 229.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 106.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 234.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 234.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 340.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 229.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 319.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 319.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 85.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
79 | 17 | 17 | 0 | 0 | 0 |
17 | 79 | 17 | 0 | 0 | 0 |
17 | 17 | 44 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.2 | -2 | -4.8 | 0 | 0 | 0 |
-2 | 14.2 | -4.8 | 0 | 0 | 0 |
-4.8 | -4.8 | 26.7 | 0 | 0 | 0 |
0 | 0 | 0 | 49.1 | 0 | 0 |
0 | 0 | 0 | 0 | 49.1 | 0 |
0 | 0 | 0 | 0 | 0 | 36.9 |
Shear Modulus GV24 GPa |
Bulk Modulus KV34 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR31 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH33 GPa |
Elastic Anisotropy0.35 |
Poisson's Ratio0.22 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
390.56 | -0.00 | -0.00 |
-0.00 | 390.56 | 0.00 |
-0.00 | 0.00 | 20.38 |
Dielectric Tensor εij (total) |
||
---|---|---|
524.08 | -0.00 | -0.00 |
-0.00 | 524.08 | 0.00 |
-0.00 | 0.00 | 25.85 |
Polycrystalline dielectric constant
εpoly∞
267.17
|
Polycrystalline dielectric constant
εpoly
358.00
|
Refractive Index n16.35 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmCuP2 (mp-8287) | 0.2216 | 0.000 | 3 |
BaCdBi2 (mp-30426) | 0.2598 | 0.000 | 3 |
BaMnSb2 (mp-29206) | 0.3885 | 0.341 | 3 |
UCuP2 (mp-1092246) | 0.4031 | 0.037 | 3 |
UCuP2 (mp-30534) | 0.3514 | 0.037 | 3 |
ZrCuSiP (mp-20588) | 0.5750 | 0.000 | 4 |
SmCuSeF (mp-22392) | 0.6150 | 0.391 | 4 |
ZrCuGeAs (mp-1078698) | 0.6298 | 0.000 | 4 |
ZrCuSiAs (mp-9929) | 0.5894 | 0.000 | 4 |
HfCuSiAs (mp-1079332) | 0.6038 | 0.000 | 4 |
CaPd2 (mp-1063133) | 0.6398 | 0.297 | 2 |
YbPd2 (mp-1063517) | 0.7297 | 0.228 | 2 |
PrPd2 (mp-1062974) | 0.7315 | 0.260 | 2 |
EuPd2 (mp-1063311) | 0.6514 | 0.312 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Cd Sb |
Final Energy/Atom-3.3691 eV |
Corrected Energy-27.7205 eV
Uncorrected energy = -26.9525 eV
Composition-based energy adjustment (-0.192 eV/atom x 4.0 atoms) = -0.7680 eV
Corrected energy = -27.7205 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)