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 OrderingAFM |
Formation Energy / Atom-1.252 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. |
Density4.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.842 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group1 |
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%)
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 -1> | 0.004 | 125.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.004 | 139.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.008 | 170.0 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 0.013 | 208.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.018 | 32.3 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.019 | 108.2 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.020 | 339.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.020 | 170.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.020 | 108.2 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 1> | 0.023 | 161.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 0.035 | 226.3 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 0.044 | 286.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 -1> | 0.051 | 302.6 |
C (mp-48) | <1 1 0> | <1 0 -1> | 0.052 | 197.9 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 0.054 | 312.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.058 | 210.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.060 | 198.8 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 1> | 0.060 | 323.3 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.064 | 108.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.065 | 177.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.069 | 96.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 -1> | 0.071 | 143.9 |
WSe2 (mp-1821) | <1 1 1> | <1 0 0> | 0.072 | 258.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 0.073 | 104.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 1> | 0.074 | 104.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.078 | 32.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.078 | 145.4 |
C (mp-48) | <0 0 1> | <1 0 -1> | 0.079 | 125.9 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.079 | 154.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 -1> | 0.084 | 197.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.092 | 129.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.092 | 262.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.092 | 145.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.097 | 113.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.106 | 30.9 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 0.109 | 233.9 |
SiC (mp-11714) | <1 0 0> | <1 0 -1> | 0.113 | 125.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.115 | 80.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.119 | 139.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.129 | 145.4 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.131 | 113.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.132 | 161.6 |
MoS2 (mp-1434) | <1 0 1> | <1 1 1> | 0.132 | 269.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.134 | 226.2 |
GaTe (mp-542812) | <1 0 -1> | <1 1 -1> | 0.136 | 302.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.138 | 139.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 -1> | 0.143 | 134.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.148 | 139.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.150 | 113.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.156 | 242.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
192 | 48 | 47 | 0 | -8 | 0 |
48 | 243 | 58 | 0 | -12 | 0 |
47 | 58 | 170 | 0 | -5 | 0 |
0 | 0 | 0 | 79 | 0 | -16 |
-8 | -12 | -5 | 0 | 59 | 0 |
0 | 0 | 0 | -16 | 0 | 60 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.7 | -0.8 | -1.3 | 0 | 0.5 | 0 |
-0.8 | 4.6 | -1.3 | 0 | 0.7 | 0 |
-1.3 | -1.3 | 6.7 | 0 | 0.1 | 0 |
0 | 0 | 0 | 13.4 | 0 | 3.7 |
0.5 | 0.7 | 0.1 | 0 | 17 | 0 |
0 | 0 | 0 | 3.7 | 0 | 17.7 |
Shear Modulus GV70 GPa |
Bulk Modulus KV101 GPa |
Shear Modulus GR66 GPa |
Bulk Modulus KR98 GPa |
Shear Modulus GVRH68 GPa |
Bulk Modulus KVRH100 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.22 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.08 | -0.00 | -0.30 |
-0.00 | 10.01 | 0.00 |
-0.30 | 0.00 | 6.99 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.71 | -0.00 | -0.02 |
-0.00 | 15.19 | 0.00 |
-0.02 | 0.00 | 11.67 |
Polycrystalline dielectric constant
εpoly∞
7.03
|
Polycrystalline dielectric constant
εpoly
11.19
|
Refractive Index n2.65 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na13Ni11O24 (mp-768107) | 0.3783 | 0.021 | 3 |
Na9Ni11O20 (mp-765662) | 0.3740 | 0.014 | 3 |
Na5Ti3O8 (mp-759473) | 0.4507 | 0.044 | 3 |
NaMnO2 (mp-18957) | 0.4187 | 0.000 | 3 |
NaPdO2 (mp-755378) | 0.4479 | 0.069 | 3 |
Na5Li4Ti5O14 (mp-775424) | 0.5336 | 0.017 | 4 |
Li5Mn3(FeO5)2 (mp-763788) | 0.5217 | 0.028 | 4 |
Li3Co2SbO6 (mp-775107) | 0.5239 | 0.266 | 4 |
Li3Y(NiO3)2 (mp-776649) | 0.5261 | 0.077 | 4 |
Li2MnO2F (mp-765081) | 0.5253 | 0.089 | 4 |
FeO (mp-849689) | 0.5332 | 0.104 | 2 |
MoN (mp-2811) | 0.5720 | 0.000 | 2 |
ZrN (mp-1014160) | 0.5782 | 0.048 | 2 |
CaTe (mp-569170) | 0.5800 | 0.034 | 2 |
FeO (mp-756436) | 0.5108 | 0.146 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5531 | 0.139 | 5 |
Na (mp-999501) | 0.7202 | 0.114 | 1 |
Bi (mp-567379) | 0.7192 | 0.059 | 1 |
Te (mp-570459) | 0.7015 | 0.044 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Na_pv Ni_pv O |
Final Energy/Atom-4.6073 eV |
Corrected Energy-89.3770 eV
Uncorrected energy = -73.7170 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -89.3770 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)