Final Magnetic Moment0.002 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-0.007 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.393 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. |
Density5.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg149Pb + Ba2Pb + BaPb |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 233.0 |
C (mp-48) | <1 0 0> | <1 0 1> | 151.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 284.8 |
C (mp-48) | <1 1 0> | <1 0 0> | 130.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 199.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 260.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 77.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 233.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 217.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 233.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 129.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 333.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 207.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 43.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 202.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 217.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 184.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 303.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 307.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 129.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 303.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 217.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 130.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 129.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 333.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 129.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 202.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 202.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 217.1 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 260.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 310.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 181.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 260.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 233.0 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 233.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 151.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 307.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 151.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 1> | 133.3 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 307.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 207.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 129.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 333.2 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 199.9 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 86.8 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 43.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 336.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 258.9 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 202.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
6 | 25 | 14 | 0 | 0 | 0 |
25 | 6 | 14 | 0 | 0 | 0 |
14 | 14 | 61 | 0 | 0 | 0 |
0 | 0 | 0 | -11 | 0 | 0 |
0 | 0 | 0 | 0 | -11 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-5.5 | 46.6 | -9.6 | 0 | 0 | 0 |
46.6 | -5.5 | -9.6 | 0 | 0 | 0 |
-9.6 | -9.6 | 21 | 0 | 0 | 0 |
0 | 0 | 0 | -88.2 | 0 | 0 |
0 | 0 | 0 | 0 | -88.2 | 0 |
0 | 0 | 0 | 0 | 0 | 299.4 |
Shear Modulus GV-3 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR15 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH18 GPa |
Elastic Anisotropy-4.97 |
Poisson's Ratio0.04 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YClO (mp-614918) | 0.4998 | 0.731 | 3 |
MnGaGe (mp-1018802) | 0.5509 | 0.019 | 3 |
MnCuAs (mp-1018800) | 0.5240 | 0.168 | 3 |
MgCuGe (mp-1018798) | 0.5546 | 0.258 | 3 |
BaMgSn (mp-1018654) | 0.1449 | 0.427 | 3 |
Mg2Si (mp-1074652) | 0.5624 | 0.088 | 2 |
Ca2As (mp-10106) | 0.5514 | 0.045 | 2 |
TiH2 (mp-1077482) | 0.4527 | 0.087 | 2 |
Ca2Sb (mp-9925) | 0.5551 | 0.000 | 2 |
Ca2Bi (mp-569535) | 0.5547 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Mg_pv Pb_d |
Final Energy/Atom-2.4181 eV |
Corrected Energy-14.5088 eV
-14.5088 eV = -14.5088 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)