Final Magnetic Moment0.012 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-0.205 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. |
Density2.76 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/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 241.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 311.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 249.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 311.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 170.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 135.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 135.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 135.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 311.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 311.7 |
BN (mp-984) | <1 0 0> | <1 0 1> | 135.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 62.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 170.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 311.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 187.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 311.7 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 311.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 249.3 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 241.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 249.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 249.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 311.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 311.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 311.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 62.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 135.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 241.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 241.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 181.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 241.5 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 241.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 311.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 311.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 135.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 249.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 311.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 170.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 311.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 311.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 62.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 62.3 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 170.8 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 311.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 311.7 |
Si (mp-149) | <1 1 1> | <0 0 1> | 311.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 311.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 311.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
41 | 19 | 24 | 0 | 0 | 0 |
19 | 41 | 24 | 0 | 0 | 0 |
24 | 24 | 30 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
45.3 | -0.6 | -35.1 | 0 | 0 | 0 |
-0.6 | 45.3 | -35.1 | 0 | 0 | 0 |
-35.1 | -35.1 | 87.7 | 0 | 0 | 0 |
0 | 0 | 0 | 64 | 0 | 0 |
0 | 0 | 0 | 0 | 64 | 0 |
0 | 0 | 0 | 0 | 0 | 68.6 |
Shear Modulus GV12 GPa |
Bulk Modulus KV27 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR27 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH27 GPa |
Elastic Anisotropy1.45 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe5B2P (mp-9913) | 0.4575 | 0.000 | 3 |
Ho5Co2Bi (mp-570022) | 0.7422 | 0.027 | 3 |
SiB2Mo5 (mp-4984) | 0.5976 | 0.005 | 3 |
V5SiB2 (mp-10126) | 0.5679 | 0.000 | 3 |
Mn5B2P (mp-12633) | 0.4679 | 0.053 | 3 |
Ba5Sn3 (mp-17325) | 0.2563 | 0.011 | 2 |
Sr5Sn3 (mp-17720) | 0.2903 | 0.000 | 2 |
Sr5In3 (mp-570362) | 0.2954 | 0.006 | 2 |
Ba5Pb3 (mp-622106) | 0.2635 | 0.015 | 2 |
Sr5Cd3 (mp-542484) | 0.2051 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Zn |
Final Energy/Atom-1.9268 eV |
Corrected Energy-30.8281 eV
-30.8281 eV = -30.8281 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)