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-2.427 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. |
Density5.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.667 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 |
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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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.007 | 253.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.011 | 253.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.013 | 152.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 0.015 | 219.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.016 | 184.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 0.019 | 109.6 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.022 | 253.8 |
MgF2 (mp-1249) | <1 0 0> | <0 1 1> | 0.022 | 219.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.024 | 253.8 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.028 | 277.2 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.032 | 262.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.034 | 152.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.042 | 50.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.044 | 203.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.048 | 253.8 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 0.052 | 219.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.055 | 253.8 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.057 | 253.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.074 | 253.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 0.078 | 219.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 0.091 | 109.6 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 0.092 | 275.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 0.095 | 212.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.099 | 277.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.101 | 253.8 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.103 | 253.8 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.106 | 253.8 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 0.113 | 275.9 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 0.119 | 275.9 |
C (mp-66) | <1 1 0> | <0 1 1> | 0.126 | 109.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.130 | 253.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.138 | 253.8 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.140 | 253.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.141 | 277.2 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 0.145 | 219.1 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 1> | 0.150 | 109.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 0.150 | 219.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.152 | 253.8 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.153 | 253.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.157 | 253.8 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.159 | 253.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.160 | 262.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.163 | 203.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.163 | 277.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 0.182 | 275.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.182 | 253.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.183 | 253.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.183 | 253.8 |
Au (mp-81) | <1 1 0> | <0 1 1> | 0.184 | 219.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.184 | 152.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
96 | 31 | 29 | 1 | 13 | -4 |
31 | 85 | 17 | -2 | 6 | 11 |
29 | 17 | 111 | 3 | 6 | 1 |
1 | -2 | 3 | 16 | -1 | 2 |
13 | 6 | 6 | -1 | 12 | 0 |
-4 | 11 | 1 | 2 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15 | -4.9 | -2.4 | -2.5 | -14.1 | 6.9 |
-4.9 | 15.2 | -1.1 | 3.8 | -0.7 | -10.6 |
-2.4 | -1.1 | 9.9 | -1.9 | -1.7 | -0.1 |
-2.5 | 3.8 | -1.9 | 66.9 | 7.4 | -11.1 |
-14.1 | -0.7 | -1.7 | 7.4 | 104.5 | -5.2 |
6.9 | -10.6 | -0.1 | -11.1 | -5.2 | 64.9 |
Shear Modulus GV23 GPa |
Bulk Modulus KV50 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH46 GPa |
Elastic Anisotropy2.20 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca2P2O7 (mp-3531) | 0.4408 | 0.004 | 3 |
Sn2P2O7 (mp-767140) | 0.4001 | 0.037 | 3 |
BaSiO3 (mp-776076) | 0.4638 | 0.039 | 3 |
La2Si2O7 (mp-5974) | 0.4546 | 0.009 | 3 |
Sn2P2O7 (mp-774335) | 0.2422 | 0.048 | 3 |
LiSn(PO3)3 (mp-684503) | 0.4244 | 0.038 | 4 |
LiMn(PO3)3 (mp-762713) | 0.4839 | 0.277 | 4 |
LiBiP2O7 (mp-584134) | 0.5005 | 0.038 | 4 |
NaSr(PO3)3 (mp-1020657) | 0.4511 | 0.000 | 4 |
BaAg(PO3)3 (mp-10070) | 0.4543 | 0.000 | 4 |
Zn2Si3Pb4SO15 (mp-559184) | 0.6661 | 0.000 | 5 |
Na5Ca2Al(PO4)4 (mp-559777) | 0.6085 | 0.000 | 5 |
BaNaNd(GeO3)3 (mp-14353) | 0.6831 | 0.006 | 5 |
KNaLi2(SO4)2 (mp-14484) | 0.6368 | 0.000 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.6824 | 0.000 | 5 |
Na2TeHSO5F3 (mp-696485) | 0.7293 | 0.016 | 6 |
NaSnPHO4F (mp-766448) | 0.7379 | 0.015 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P Pb_d O |
Final Energy/Atom-6.7885 eV |
Corrected Energy-317.9281 eV
Uncorrected energy = -298.6921 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Corrected energy = -317.9281 eV
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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)