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-0.537 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. |
Density5.42 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 276.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 172.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 189.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 276.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 241.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 138.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 328.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 101.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 138.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 172.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 155.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 212.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 138.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 241.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 172.6 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 206.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 276.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 103.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 328.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 138.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 150.7 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 226.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 224.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 310.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 328.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 138.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 155.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 212.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 291.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 138.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 172.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 145.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 69.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 120.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 86.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 258.9 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 218.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 69.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 220.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 282.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 328.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 258.9 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 241.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 218.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 17.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 72.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 293.4 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 203.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 86.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 258.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
109 | 52 | 34 | 0 | 0 | 0 |
52 | 133 | 74 | 0 | 0 | 0 |
34 | 74 | 133 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 34 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.3 | -4 | -0.7 | 0 | 0 | 0 |
-4 | 12.2 | -5.7 | 0 | 0 | 0 |
-0.7 | -5.7 | 10.9 | 0 | 0 | 0 |
0 | 0 | 0 | 21.2 | 0 | 0 |
0 | 0 | 0 | 0 | 29.7 | 0 |
0 | 0 | 0 | 0 | 0 | 33.5 |
Shear Modulus GV36 GPa |
Bulk Modulus KV77 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR74 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH75 GPa |
Elastic Anisotropy0.31 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoCoSi2 (mp-8743) | 0.1709 | 0.005 | 3 |
LaSn2Pd (mp-978016) | 0.1489 | 0.009 | 3 |
BaCuSn2 (mp-5792) | 0.1112 | 0.000 | 3 |
ErCoSi2 (mp-3128) | 0.1671 | 0.000 | 3 |
LiLaSn2 (mp-1079607) | 0.1667 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ni_pv Ge_d |
Final Energy/Atom-4.7903 eV |
Corrected Energy-38.3227 eV
Uncorrected energy = -38.3227 eV
Corrected energy = -38.3227 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)