Final Magnetic Moment0.001 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-0.651 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. |
Density5.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.689 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 MauguinFmmm [69] |
Hall-F 2 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 199.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 94.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 282.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 333.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 333.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 266.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 266.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 333.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 115.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 282.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 160.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 266.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 266.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 66.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 133.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 173.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 266.5 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 282.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 66.6 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 173.7 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 266.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 333.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 199.9 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 115.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 173.7 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 115.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 160.4 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | 133.3 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 230.5 |
LaF3 (mp-905) | <0 0 1> | <0 1 1> | 230.5 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | 186.0 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 333.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 66.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 160.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 173.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 333.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 266.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 173.7 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 94.1 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 199.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 133.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 188.1 |
PbSe (mp-2201) | <1 0 0> | <0 1 1> | 115.3 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 160.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 333.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 66.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 160.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 333.1 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 94.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 333.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
51 | 4 | 21 | 0 | 0 | 0 |
4 | 11 | 7 | 0 | 0 | 0 |
21 | 7 | 53 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | -0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.3 | -2.9 | -8.8 | 0 | 0 | 0 |
-2.9 | 96.8 | -11.5 | 0 | 0 | 0 |
-8.8 | -11.5 | 24 | 0 | 0 | 0 |
0 | 0 | 0 | 133.6 | 0 | 0 |
0 | 0 | 0 | 0 | 74 | 0 |
0 | 0 | 0 | 0 | 0 | -2448.8 |
Shear Modulus GV10 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR-2 GPa |
Bulk Modulus KR10 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH15 GPa |
Elastic Anisotropy-23.61 |
Poisson's Ratio0.39 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.39 | -0.00 | -0.00 |
-0.00 | 4.84 | 0.00 |
-0.00 | 0.00 | 9.40 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.03 | -0.00 | -0.00 |
-0.00 | 9.07 | 0.00 |
-0.00 | 0.00 | 11.83 |
Polycrystalline dielectric constant
εpoly∞
7.88
|
Polycrystalline dielectric constant
εpoly
10.98
|
Refractive Index n2.81 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs2Pd3S4 (mp-510268) | 0.1918 | 0.000 | 3 |
Rb2Ni3S4 (mp-1079718) | 0.1525 | 0.000 | 3 |
K2Ni3S4 (mp-17228) | 0.3153 | 0.000 | 3 |
Rb2Pd3S4 (mp-11695) | 0.3606 | 0.001 | 3 |
In2Te5 (mp-582549) | 0.6975 | 0.001 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ni_pv Se |
Final Energy/Atom-4.3300 eV |
Corrected Energy-40.8582 eV
Uncorrected energy = -38.9702 eV
Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV
Corrected energy = -40.8582 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)