Final Magnetic Moment0.002 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-0.882 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.114 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. |
Density4.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3NdAs2 + NdAs + As |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 0 1> | 302.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 150.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 180.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 210.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 190.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 206.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 238.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 331.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 272.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 238.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 238.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 331.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 120.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 270.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 272.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 302.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 180.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 241.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 241.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 159.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 331.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 238.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 206.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 238.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 271.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 331.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 271.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 238.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 170.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 272.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 272.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 238.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 238.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 111.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 331.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 208.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 30.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 52.2 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 54.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 34.1 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 218.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 170.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 111.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
69 | 28 | 32 | -2 | 0 | 0 |
28 | 69 | 32 | 2 | 0 | 0 |
32 | 32 | 62 | 0 | 0 | 0 |
-2 | 2 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | -2 |
0 | 0 | 0 | 0 | -2 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.4 | -4.8 | -8.1 | 4 | 0 | 0 |
-4.8 | 20.4 | -8.1 | -4 | 0 | 0 |
-8.1 | -8.1 | 24.6 | 0 | 0 | 0 |
4 | -4 | 0 | 70.1 | 0 | 0 |
0 | 0 | 0 | 0 | 70.1 | 7.9 |
0 | 0 | 0 | 0 | 7.9 | 50.5 |
Shear Modulus GV17 GPa |
Bulk Modulus KV43 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH43 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2PrAs2 (mp-7778) | 0.0291 | 0.104 | 3 |
Ca(MgBi)2 (mp-29208) | 0.0773 | 0.000 | 3 |
Li2PrP2 (mp-7777) | 0.0481 | 0.141 | 3 |
Mn2ZnAs2 (mp-8322) | 0.0537 | 0.410 | 3 |
Ca(MnBi)2 (mp-29615) | 0.0697 | 0.992 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.3188 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.3155 | 0.262 | 4 |
Mg3As2 (mp-7891) | 0.3111 | 0.018 | 2 |
Bi2O3 (mp-1017552) | 0.3167 | 0.071 | 2 |
Pu2O3 (mp-21423) | 0.3506 | 0.073 | 2 |
Mg3Bi2 (mp-569018) | 0.2789 | 0.000 | 2 |
Mg3Sb2 (mp-2646) | 0.2318 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Nd_3 As |
Final Energy/Atom-4.4621 eV |
Corrected Energy-22.3107 eV
Uncorrected energy = -22.3107 eV
Corrected energy = -22.3107 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)