Final Magnetic Moment3.123 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.556 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density8.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNp2S5 + NpS |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <1 0 0> | <0 0 1> | 231.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 252.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 173.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 215.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 289.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 107.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 123.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 252.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 91.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 215.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 289.6 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 204.1 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 215.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 289.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 91.1 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 102.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 173.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 91.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 91.1 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 215.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 273.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 231.7 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 102.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 289.6 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 115.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 173.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 289.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 173.7 |
BN (mp-984) | <1 0 0> | <1 0 1> | 215.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 173.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 231.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 231.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 289.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 182.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 231.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 289.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 215.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 289.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 91.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 231.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 182.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 215.9 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 231.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 231.7 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 215.9 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 252.1 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 289.6 |
C (mp-66) | <1 0 0> | <0 1 1> | 102.1 |
C (mp-66) | <1 1 0> | <0 1 0> | 252.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 173.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
151 | 53 | 53 | 0 | 0 | 0 |
53 | 108 | 35 | 0 | 0 | 0 |
53 | 35 | 135 | 0 | 0 | 0 |
0 | 0 | 0 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.6 | -3.4 | -2.5 | 0 | 0 | 0 |
-3.4 | 11.4 | -1.6 | 0 | 0 | 0 |
-2.5 | -1.6 | 8.8 | 0 | 0 | 0 |
0 | 0 | 0 | 25.8 | 0 | 0 |
0 | 0 | 0 | 0 | 18.2 | 0 |
0 | 0 | 0 | 0 | 0 | 20.5 |
Shear Modulus GV46 GPa |
Bulk Modulus KV75 GPa |
Shear Modulus GR44 GPa |
Bulk Modulus KR72 GPa |
Shear Modulus GVRH45 GPa |
Bulk Modulus KVRH74 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce2USe5 (mp-985277) | 0.1599 | 0.000 | 3 |
SrTh2Se5 (mp-17282) | 0.3263 | 0.000 | 3 |
Ce2US5 (mp-985558) | 0.2250 | 0.032 | 3 |
Y2HfS5 (mp-16919) | 0.2872 | 0.014 | 3 |
Sm2US5 (mp-555276) | 0.1847 | 0.035 | 3 |
Zr3As2 (mp-972228) | 0.5825 | 0.000 | 2 |
Hf3P2 (mp-20672) | 0.5578 | 0.000 | 2 |
U3S5 (mp-22536) | 0.1407 | 0.056 | 2 |
U3Se5 (mp-669684) | 0.1511 | 0.034 | 2 |
Dy2Te (mp-505682) | 0.5732 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Np S |
Final Energy/Atom-8.5819 eV |
Corrected Energy-287.8897 eV
-287.8897 eV = -274.6205 eV (uncorrected energy) - 13.2692 eV (MP Anion Correction)
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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)