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-0.474 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. |
Density4.34 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 ClassificationTI*
|
SubclassificationSEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.003 | 110.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 0.003 | 152.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.003 | 22.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.004 | 228.8 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.004 | 228.8 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.006 | 228.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.006 | 176.8 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.007 | 76.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.008 | 44.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.013 | 110.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.013 | 44.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.014 | 76.3 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.014 | 76.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.016 | 287.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.024 | 198.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.024 | 76.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.040 | 110.5 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 0.040 | 228.8 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.041 | 198.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.043 | 176.8 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 0> | 0.047 | 228.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.055 | 152.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.057 | 176.8 |
Al (mp-134) | <1 1 1> | <1 1 0> | 0.064 | 228.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.065 | 323.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 0.067 | 174.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.069 | 176.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.070 | 228.8 |
GaTe (mp-542812) | <1 0 1> | <1 0 1> | 0.072 | 291.4 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.079 | 79.4 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.080 | 291.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.085 | 323.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 0.085 | 152.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.085 | 287.2 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.086 | 110.5 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 0.089 | 238.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.092 | 287.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.096 | 228.8 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.098 | 287.2 |
C (mp-66) | <1 1 1> | <1 1 0> | 0.099 | 152.5 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.106 | 88.4 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.108 | 305.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 0.110 | 228.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.116 | 305.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.121 | 44.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.123 | 176.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.123 | 228.8 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.129 | 353.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.130 | 176.8 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.132 | 323.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
95 | 14 | 26 | 0 | 0 | 0 |
14 | 95 | 26 | 0 | 0 | 0 |
26 | 26 | 69 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.7 | -0.6 | -4.2 | 0 | 0 | 0 |
-0.6 | 11.7 | -4.2 | 0 | 0 | 0 |
-4.2 | -4.2 | 17.7 | 0 | 0 | 0 |
0 | 0 | 0 | 26.4 | 0 | 0 |
0 | 0 | 0 | 0 | 26.4 | 0 |
0 | 0 | 0 | 0 | 0 | 33.2 |
Shear Modulus GV34 GPa |
Bulk Modulus KV43 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH43 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu(PRh)2 (mp-8582) | 0.0679 | 0.000 | 3 |
Lu(SiPd)2 (mp-3507) | 0.0751 | 0.000 | 3 |
Tm(CuGe)2 (mp-567840) | 0.0268 | 0.138 | 3 |
Ho(SiPd)2 (mp-4148) | 0.0460 | 0.000 | 3 |
Eu(ZnGe)2 (mp-19808) | 0.0296 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.5988 | 0.000 | 4 |
EuGa4 (mp-21884) | 0.1024 | 0.000 | 2 |
YbGa4 (mp-1088) | 0.0866 | 0.000 | 2 |
CaGa4 (mp-1976) | 0.0707 | 0.000 | 2 |
SrGa4 (mp-1827) | 0.0700 | 0.000 | 2 |
BaIn4 (mp-22687) | 0.0438 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Mg_pv Ge_d |
Final Energy/Atom-3.3432 eV |
Corrected Energy-16.7160 eV
Uncorrected energy = -16.7160 eV
Corrected energy = -16.7160 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)