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 / Atom0.006 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density1.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC |
Band Gap0.041 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 MauguinCmme [67] |
Hall-C 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 10.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.000 | 137.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.000 | 137.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.001 | 84.4 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.003 | 287.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 0.003 | 178.3 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 0.004 | 217.9 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.005 | 137.3 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 0.006 | 246.9 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 0.007 | 138.7 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 0.008 | 217.9 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 0.008 | 257.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.012 | 137.1 |
CsI (mp-614603) | <1 1 0> | <0 1 0> | 0.012 | 178.3 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 0.013 | 158.5 |
C (mp-48) | <1 0 0> | <0 1 0> | 0.015 | 19.8 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.015 | 34.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 0.017 | 71.8 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 0.017 | 217.9 |
C (mp-48) | <1 0 1> | <1 1 1> | 0.020 | 41.0 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 0.021 | 198.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 0.027 | 257.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 0.031 | 158.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.033 | 138.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 0.033 | 143.6 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.033 | 99.0 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 0.037 | 251.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.037 | 84.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.039 | 99.0 |
TiO2 (mp-390) | <1 1 1> | <0 1 1> | 0.047 | 269.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.048 | 274.2 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.048 | 200.4 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 0.052 | 99.0 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 0.054 | 35.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 0.060 | 71.8 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 1> | 0.067 | 202.0 |
CaF2 (mp-2741) | <1 1 1> | <0 1 0> | 0.069 | 217.9 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 0.073 | 179.5 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.081 | 287.0 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 0.082 | 112.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 0.100 | 178.3 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 0.108 | 291.7 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.112 | 210.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 0.114 | 157.1 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 0.118 | 112.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 0.120 | 291.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 0.126 | 158.5 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.130 | 137.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 0> | 0.131 | 198.1 |
CaF2 (mp-2741) | <1 1 0> | <0 1 0> | 0.132 | 178.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
879 | -1 | 160 | 0 | 0 | 0 |
-1 | 6 | -1 | 0 | 0 | 0 |
160 | -1 | 879 | 0 | 0 | 0 |
0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 360 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.2 | 0.2 | -0.2 | -0.0 | 0.0 | -0.0 |
0.2 | 171.0 | 0.1 | -0.0 | 0.0 | -0.0 |
-0.2 | 0.1 | 1.2 | -0.0 | 0.0 | -0.0 |
-0.0 | -0.0 | -0.0 | 493.0 | -0.0 | 0.0 |
0.0 | 0.0 | 0.0 | 0.0 | 2.8 | -0.0 |
-0.0 | -0.0 | -0.0 | 0.0 | -0.0 | 1295.4 |
Shear Modulus GV180 GPa |
Bulk Modulus KV231 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH91 GPa |
Bulk Modulus KVRH118 GPa |
Elastic Anisotropy397.26 |
Poisson's Ratio0.19 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -9.223 | 10.715 | 12.645 | 3.602 | |||
pack_evans_james | -9.223 | 10.715 | 1.403 | 2.538 | |||
vinet | -9.224 | 10.712 | 12.774 | 3.852 | |||
tait | -9.224 | 10.709 | 1.420 | 4.639 | |||
birch_euler | -9.223 | 10.713 | 1.588 | -0.444 | |||
pourier_tarantola | -9.224 | 10.712 | 0.238 | 1.562 | |||
birch_lagrange | -9.230 | 10.714 | 0.865 | 5.368 | |||
murnaghan | -9.222 | 10.722 | 1.378 | 2.453 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
B3C10N3 (mp-642462) | 0.2306 | 0.587 | 3 |
C3N (mp-1014296) | 0.2276 | 0.304 | 2 |
BN (mp-629015) | 0.1789 | 0.004 | 2 |
BN (mp-685145) | 0.1297 | 0.007 | 2 |
BN (mp-7991) | 0.1264 | 0.000 | 2 |
BN (mp-604884) | 0.1965 | 0.004 | 2 |
C (mp-990448) | 0.1380 | 0.008 | 1 |
C (mp-48) | 0.1142 | 0.006 | 1 |
C (mp-568363) | 0.0525 | 0.006 | 1 |
C (mp-937760) | 0.0531 | 0.004 | 1 |
C (mp-1018088) | 0.0865 | 1.305 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C |
Final Energy/Atom-9.2205 eV |
Corrected Energy-36.8819 eV
Uncorrected energy = -36.8819 eV
Corrected energy = -36.8819 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)