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-0.371 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. |
Density3.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.743 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 1> | 74.4 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 319.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 317.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 317.8 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 60.8 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 319.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 182.5 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 317.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 1> | 297.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 304.2 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 121.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 344.2 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 243.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 79.4 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 182.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 304.2 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 304.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 1> | 158.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 79.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 317.8 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 182.5 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 264.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 182.5 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 223.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 114.7 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 264.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 76.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 189.2 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 114.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 223.2 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 114.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 153.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 114.7 |
C (mp-48) | <1 1 0> | <1 1 1> | 264.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 182.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 236.5 |
SiC (mp-8062) | <1 1 1> | <0 1 0> | 229.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 236.5 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 74.4 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 297.6 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 229.5 |
Au (mp-81) | <1 1 0> | <0 1 1> | 74.4 |
Au (mp-81) | <1 0 0> | <1 0 1> | 158.9 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 331.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 153.0 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 182.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 1 1> | 148.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 306.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 267.7 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 74.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
62 | 7 | 29 | 0 | 0 | 0 |
7 | 65 | 7 | 0 | 0 | 0 |
29 | 7 | 57 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.2 | -1.2 | -10.5 | 0 | 0 | 0 |
-1.2 | 15.8 | -1.4 | 0 | 0 | 0 |
-10.5 | -1.4 | 23.1 | 0 | 0 | 0 |
0 | 0 | 0 | 74.3 | 0 | 0 |
0 | 0 | 0 | 0 | 30.1 | 0 |
0 | 0 | 0 | 0 | 0 | 111.7 |
Shear Modulus GV20 GPa |
Bulk Modulus KV30 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH30 GPa |
Elastic Anisotropy1.43 |
Poisson's Ratio0.25 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
10.13 | -0.00 | 0.00 |
-0.00 | 7.59 | 0.00 |
0.00 | 0.00 | 13.43 |
Dielectric Tensor εij (total) |
||
---|---|---|
18.04 | -0.00 | 0.00 |
-0.00 | 11.77 | 0.00 |
0.00 | 0.00 | 20.37 |
Polycrystalline dielectric constant
εpoly∞
10.38
|
Polycrystalline dielectric constant
εpoly
16.72
|
Refractive Index n3.22 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K2AgSb (mp-7643) | 0.2419 | 0.000 | 3 |
Na2CuP (mp-7639) | 0.1908 | 0.000 | 3 |
K2CdPb (mp-504498) | 0.2437 | 0.000 | 3 |
K2AgBi (mp-27549) | 0.2523 | 0.000 | 3 |
Na2ZnGe (mp-13520) | 0.0958 | 0.000 | 3 |
SmAl (mp-978951) | 0.5757 | 0.000 | 2 |
NdAl (mp-864637) | 0.5565 | 0.000 | 2 |
LaAl (mp-12684) | 0.5159 | 0.000 | 2 |
TbAl (mp-11225) | 0.5960 | 0.000 | 2 |
PrAl (mp-568417) | 0.4841 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Cu_pv As |
Final Energy/Atom-3.2183 eV |
Corrected Energy-25.7464 eV
-25.7464 eV = -25.7464 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)