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-0.265 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaGe2 + Be |
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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 278.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 301.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 301.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 227.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 172.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 373.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 194.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 215.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 225.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 172.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 81.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 199.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 301.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 81.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 243.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 169.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 276.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 278.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 225.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 172.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 56.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 324.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 338.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.2 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 56.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 239.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 199.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 281.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 159.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 225.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 56.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 81.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 278.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 211.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 112.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 259.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 199.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 211.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 113.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 199.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 211.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
113 | 49 | 22 | 0 | 0 | 0 |
49 | 113 | 22 | 0 | 0 | 0 |
22 | 22 | 163 | 0 | 0 | 0 |
0 | 0 | 0 | 60 | 0 | 0 |
0 | 0 | 0 | 0 | 60 | 0 |
0 | 0 | 0 | 0 | 0 | 66 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.1 | -4.7 | -0.9 | 0 | 0 | -0.0 |
-4.7 | 11.1 | -0.9 | 0 | 0 | 0.0 |
-0.9 | -0.9 | 6.4 | 0 | 0 | -0.0 |
0 | 0 | 0 | 16.6 | 0 | 0 |
0 | 0 | 0 | 0 | 16.6 | 0 |
-0.0 | 0.0 | -0.0 | 0 | 0 | 15.1 |
Shear Modulus GV57 GPa |
Bulk Modulus KV64 GPa |
Shear Modulus GR53 GPa |
Bulk Modulus KR64 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH64 GPa |
Elastic Anisotropy0.42 |
Poisson's Ratio0.17 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba(MgGe)2 (mp-7876) | 0.0834 | 0.000 | 3 |
Tm(CuGe)2 (mp-567840) | 0.0821 | 0.138 | 3 |
Eu(ZnSn)2 (mp-13135) | 0.0691 | 0.036 | 3 |
Eu(ZnGe)2 (mp-19808) | 0.0762 | 0.000 | 3 |
Ce(SnIr)2 (mp-21358) | 0.0860 | 0.094 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.5885 | 0.000 | 4 |
YbGa4 (mp-1088) | 0.1031 | 0.000 | 2 |
CaGa4 (mp-1976) | 0.0928 | 0.000 | 2 |
SrGa4 (mp-1827) | 0.1244 | 0.000 | 2 |
BaAl4 (mp-1903) | 0.1257 | 0.000 | 2 |
BaIn4 (mp-22687) | 0.1066 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Be_sv Ge_d |
Final Energy/Atom-4.0074 eV |
Corrected Energy-40.0741 eV
Uncorrected energy = -40.0741 eV
Corrected energy = -40.0741 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)