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-2.422 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. |
Density4.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.996 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.001 | 171.9 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.001 | 171.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 -1 -1> | 0.002 | 228.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.002 | 145.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.002 | 122.8 |
MgO (mp-1265) | <1 1 1> | <1 1 -1> | 0.002 | 249.1 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 0.002 | 239.9 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 0.002 | 55.8 |
C (mp-66) | <1 0 0> | <1 -1 -1> | 0.003 | 114.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.003 | 270.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.003 | 193.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.004 | 145.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.004 | 245.5 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.004 | 270.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 -1 1> | 0.004 | 291.6 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 0.005 | 223.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 -1 0> | 0.005 | 156.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.005 | 319.2 |
TiO2 (mp-2657) | <1 0 1> | <1 -1 -1> | 0.005 | 228.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 -1> | 0.005 | 158.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.005 | 242.1 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.005 | 270.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.006 | 171.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.006 | 193.7 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 -1> | 0.006 | 158.1 |
LaF3 (mp-905) | <0 0 1> | <1 0 -1> | 0.006 | 316.1 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 0.006 | 167.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.006 | 270.1 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.006 | 242.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.006 | 167.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.006 | 294.6 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 0.006 | 167.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.006 | 270.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.007 | 73.7 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.008 | 191.9 |
Cu (mp-30) | <1 1 1> | <0 1 -1> | 0.008 | 158.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.008 | 48.4 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 0.008 | 274.2 |
Au (mp-81) | <1 1 1> | <0 1 -1> | 0.008 | 211.7 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.008 | 171.9 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.008 | 319.2 |
SiC (mp-11714) | <1 0 1> | <0 1 1> | 0.008 | 164.5 |
Cu (mp-30) | <1 0 0> | <1 -1 1> | 0.008 | 116.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.008 | 243.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.008 | 339.0 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.009 | 171.9 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 -1> | 0.009 | 158.8 |
Al (mp-134) | <1 0 0> | <1 -1 0> | 0.009 | 209.0 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.009 | 145.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 0.009 | 239.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
12 | 4 | 3 | -0 | 0 | 0 |
4 | 11 | 4 | 1 | 0 | 0 |
3 | 4 | 12 | -1 | -0 | -0 |
-0 | 1 | -1 | 2 | 0 | -0 |
0 | 0 | -0 | 0 | 2 | -0 |
0 | 0 | -0 | -0 | -0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
97.3 | -26.6 | -14.1 | 17.2 | 2 | 0.5 |
-26.6 | 114 | -36.2 | -71 | -16.2 | -23.3 |
-14.1 | -36.2 | 103.4 | 66.6 | 8.5 | 22.6 |
17.2 | -71 | 66.6 | 539.2 | -0.9 | 36.2 |
2 | -16.2 | 8.5 | -0.9 | 610 | 38 |
0.5 | -23.3 | 22.6 | 36.2 | 38 | 471.9 |
Shear Modulus GV3 GPa |
Bulk Modulus KV6 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH6 GPa |
Elastic Anisotropy1.12 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba2YF7 (mp-777744) | 0.7122 | 0.003 | 3 |
K2TaF7 (mp-3975) | 0.7498 | 0.000 | 3 |
Sr2ScF7 (mp-14926) | 0.7150 | 0.007 | 3 |
CsReOF6 (mp-557451) | 0.3144 | 0.000 | 4 |
VF5 (mp-764922) | 0.6871 | 0.082 | 2 |
IF7 (mp-685049) | 0.6738 | 0.047 | 2 |
UF5 (mp-1760) | 0.6552 | 0.045 | 2 |
IF7 (mp-27988) | 0.4037 | 0.000 | 2 |
PaCl5 (mp-27436) | 0.6322 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv F |
Final Energy/Atom-5.2206 eV |
Corrected Energy-83.5297 eV
-83.5297 eV = -83.5297 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)