Final Magnetic Moment1.006 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.019 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density5.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2CuF6 + Ba2Cu5F14 |
Band Gap0.000 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 316.3 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 104.7 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 209.4 |
CaCO3 (mp-3953) | <1 1 0> | <0 1 0> | 151.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 104.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 209.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 166.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 125.8 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 87.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 125.8 |
BN (mp-984) | <1 1 1> | <0 1 1> | 68.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 166.9 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 136.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 209.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 176.2 |
CdSe (mp-2691) | <1 1 0> | <0 1 1> | 272.3 |
GaSb (mp-1156) | <1 1 1> | <0 1 0> | 201.3 |
GaSb (mp-1156) | <1 1 0> | <0 1 1> | 272.3 |
PbSe (mp-2201) | <1 1 1> | <0 1 0> | 201.3 |
ZnTe (mp-2176) | <1 1 0> | <0 1 1> | 272.3 |
CdSe (mp-2691) | <1 1 1> | <0 1 0> | 201.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 251.7 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 272.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 0> | 201.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 209.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 226.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 272.3 |
PbSe (mp-2201) | <1 0 0> | <0 1 1> | 272.3 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 226.5 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 75.5 |
GaSb (mp-1156) | <1 0 0> | <0 1 1> | 272.3 |
WSe2 (mp-1821) | <1 1 1> | <0 1 0> | 176.2 |
CdSe (mp-2691) | <1 0 0> | <0 1 1> | 272.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 104.7 |
CaCO3 (mp-3953) | <1 1 1> | <0 1 0> | 151.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 166.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 166.9 |
Al (mp-134) | <1 0 0> | <1 0 1> | 209.4 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 100.7 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 327.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 176.2 |
MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 204.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 327.2 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 302.0 |
BN (mp-984) | <1 1 0> | <0 1 1> | 68.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 276.9 |
ZnTe (mp-2176) | <1 1 1> | <0 1 0> | 201.3 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 276.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 151.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 276.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
79 | 31 | 61 | 0 | 0 | 0 |
31 | 65 | 43 | 0 | 0 | 0 |
61 | 43 | 97 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.9 | -2.1 | -14.7 | 0 | 0 | 0 |
-2.1 | 22.2 | -8.5 | 0 | 0 | 0 |
-14.7 | -8.5 | 23.3 | 0 | 0 | 0 |
0 | 0 | 0 | 43.1 | 0 | 0 |
0 | 0 | 0 | 0 | 27.8 | 0 |
0 | 0 | 0 | 0 | 0 | 83.3 |
Shear Modulus GV21 GPa |
Bulk Modulus KV57 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR51 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH54 GPa |
Elastic Anisotropy1.11 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaZnF4 (mp-3881) | 0.4046 | 0.000 | 3 |
BaNiF4 (mp-624564) | 0.3382 | 0.000 | 3 |
BaCoF4 (mp-557291) | 0.4465 | 0.264 | 3 |
BaNiF4 (mp-555321) | 0.3453 | 0.000 | 3 |
BaMgF4 (mp-14568) | 0.3861 | 0.004 | 3 |
MgSb2H2F14 (mp-849311) | 0.6847 | 0.000 | 4 |
CuSb2(XeF8)2 (mp-606617) | 0.7368 | 0.000 | 4 |
Rb2NaAl6F21 (mp-560570) | 0.7407 | 0.000 | 4 |
LaCrNiO6 (mvc-10039) | 0.6040 | 0.279 | 4 |
BiF5 (mvc-15798) | 0.6356 | 0.010 | 2 |
BiF5 (mvc-3518) | 0.6479 | 0.004 | 2 |
VF4 (mp-765215) | 0.5926 | 0.009 | 2 |
Sn3F8 (mp-1443) | 0.6153 | 0.000 | 2 |
WF5 (mvc-3816) | 0.6341 | 0.016 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.7406 | 0.080 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Cu_pv F |
Final Energy/Atom-4.9688 eV |
Corrected Energy-63.3212 eV
Uncorrected energy = -59.6252 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Corrected energy = -63.3212 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)