Final Magnetic Moment0.006 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-0.625 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. |
Density6.56 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 ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 231.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 248.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 243.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 231.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 198.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 330.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 82.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 258.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 347.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 281.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 252.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 189.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 252.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 248.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 258.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 148.9 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 258.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 231.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 243.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 82.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 264.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 304.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 215.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 87.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 215.0 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 243.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 243.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 314.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 304.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 82.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 215.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 314.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 182.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 16.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 121.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 87.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 215.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K(FeAs)2 (mp-675576) | 0.1814 | 0.000 | 3 |
Rb(CoSe)2 (mp-570091) | 0.2474 | 0.023 | 3 |
Cs(AsRu)2 (mp-570837) | 0.1526 | 0.000 | 3 |
Rb(CoS)2 (mp-560663) | 0.2426 | 0.000 | 3 |
Cs(CoSe)2 (mp-571343) | 0.1279 | 0.024 | 3 |
U2Cu2As3O (mp-572929) | 0.6771 | 0.000 | 4 |
Sm2CuAs3O (mp-1005792) | 0.6633 | 0.000 | 4 |
SrAgSF (mp-1078562) | 0.6784 | 0.005 | 4 |
ThAgPO (mp-1079993) | 0.6385 | 0.010 | 4 |
SrAgTeF (mp-1080438) | 0.6759 | 0.000 | 4 |
Bi3O2 (mp-1022722) | 0.1219 | 0.125 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.7412 | 0.161 | 5 |
Ce8Fe8As8O7F (mp-705511) | 0.6946 | 0.099 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv As Rh_pv |
Final Energy/Atom-5.6034 eV |
Corrected Energy-28.0169 eV
Uncorrected energy = -28.0169 eV
Corrected energy = -28.0169 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)