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-1.474 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density1.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3AsS3 + Na3AsO4 + Na2SO4 + H2O + As |
Band Gap3.254 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 192.1 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 296.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 192.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 240.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 192.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 336.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 271.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 172.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 336.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 240.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 181.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 336.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 86.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 336.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 90.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 336.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 90.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 271.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 129.5 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 129.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 336.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 240.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 336.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 240.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 240.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 90.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 271.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 240.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 129.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 336.1 |
CdTe (mp-406) | <1 0 0> | <1 1 -1> | 129.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 259.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 192.1 |
SiC (mp-7631) | <1 0 1> | <1 0 -1> | 241.0 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 240.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 259.0 |
TiO2 (mp-2657) | <0 0 1> | <1 1 -1> | 129.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 259.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 336.1 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 96.0 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 336.1 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 90.5 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 271.6 |
C (mp-66) | <1 0 0> | <0 1 0> | 288.1 |
C (mp-66) | <1 1 0> | <0 1 0> | 336.1 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 336.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 271.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 172.6 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 336.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 271.6 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.10259 | 0.00000 | -0.61760 |
-0.41146 | -0.06553 | -0.20807 | 0.00000 | -0.13152 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.11518 | 0.00000 | -0.43537 |
Piezoelectric Modulus ‖eij‖max0.77045 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.41 | 0.00 | 0.01 |
0.00 | 2.56 | 0.00 |
0.01 | 0.00 | 2.43 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.62 | 0.00 | 3.28 |
0.00 | 8.20 | 0.00 |
3.28 | 0.00 | 8.36 |
Polycrystalline dielectric constant
εpoly∞
2.47
|
Polycrystalline dielectric constant
εpoly
9.06
|
Refractive Index n1.57 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr(H8O5)2 (mp-626287) | 0.6628 | 0.062 | 3 |
Na3SiH5O6 (mp-721564) | 0.6913 | 0.002 | 4 |
Na2SiH16O11 (mp-504605) | 0.7029 | 0.011 | 4 |
Na3GeH11O9 (mp-740722) | 0.7341 | 0.009 | 4 |
Rb3P3(HO3)4 (mp-734561) | 0.7414 | 0.016 | 4 |
Na3PH12CO11 (mp-774757) | 0.7382 | 0.084 | 5 |
LiAlSiH2O5 (mp-604430) | 0.7381 | 0.141 | 5 |
Na6CuP4(H13O15)2 (mp-720337) | 0.7454 | 0.543 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv As H S O |
Final Energy/Atom-4.9181 eV |
Corrected Energy-300.6213 eV
-300.6213 eV = -285.2485 eV (uncorrected energy) - 15.3727 eV (MP Anion Correction)
|
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)