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-0.367 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. |
Density7.03 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 MauguinImma [74] |
Hall-I 2b 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] |
---|---|---|---|
KCl (mp-23193) | <1 0 0> | <0 0 1> | 206.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 293.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 244.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 342.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 265.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 282.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 171.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 240.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 282.1 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 342.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 278.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 103.1 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 330.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 282.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 282.1 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 265.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 275.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 195.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 265.2 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 112.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 209.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 244.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 137.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 198.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 309.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 313.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 174.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 169.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 198.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 264.2 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 265.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 275.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 225.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 275.0 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 265.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 282.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 330.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 206.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 169.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 171.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 198.9 |
BN (mp-984) | <0 0 1> | <1 0 1> | 66.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 56.4 |
BN (mp-984) | <1 1 0> | <1 1 0> | 66.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 198.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 275.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 309.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 331.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 198.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 330.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
92 | 51 | 30 | 0 | 0 | 0 |
51 | 93 | 44 | 0 | 0 | 0 |
30 | 44 | 115 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.7 | -8.1 | -1 | 0 | 0 | 0 |
-8.1 | 17.4 | -4.6 | 0 | 0 | 0 |
-1 | -4.6 | 10.7 | 0 | 0 | 0 |
0 | 0 | 0 | 28.7 | 0 | 0 |
0 | 0 | 0 | 0 | 65 | 0 |
0 | 0 | 0 | 0 | 0 | 60.2 |
Shear Modulus GV25 GPa |
Bulk Modulus KV61 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR61 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH61 GPa |
Elastic Anisotropy0.77 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TbNiGe (mp-21424) | 0.2623 | 0.000 | 3 |
SmGePt (mp-20293) | 0.3324 | 0.013 | 3 |
ErNiGe (mp-20676) | 0.3122 | 0.000 | 3 |
TmNiGe (mp-21157) | 0.3019 | 0.000 | 3 |
HoNiGe (mp-542171) | 0.2496 | 0.000 | 3 |
EuIn2(GeIr)4 (mp-1095411) | 0.7361 | 0.000 | 4 |
PrZn2 (mp-1072856) | 0.0796 | 0.000 | 2 |
NdCu2 (mp-11852) | 0.2196 | 0.000 | 2 |
CeZn2 (mp-1077032) | 0.2250 | 0.006 | 2 |
BaAg2 (mp-1077322) | 0.1933 | 0.008 | 2 |
LaZn2 (mp-567258) | 0.1444 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Zn |
Final Energy/Atom-2.7959 eV |
Corrected Energy-16.7756 eV
-16.7756 eV = -16.7756 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)