Final Magnetic Moment0.001 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-1.424 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.651 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. |
Density4.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2As6O11 |
Band Gap1.802 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 [1] |
HallP 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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 145.0 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 140.6 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 157.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 329.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 241.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 281.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 329.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 263.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 241.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 241.6 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 263.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 289.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 260.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 329.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 318.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 281.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 313.0 |
GaAs (mp-2534) | <1 1 1> | <0 1 -1> | 292.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 329.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 -1> | 292.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 151.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 184.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 260.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 210.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 306.9 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 210.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 199.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 241.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 338.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 289.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 219.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 219.4 |
InAs (mp-20305) | <1 0 0> | <1 -1 1> | 263.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 338.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 210.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 313.0 |
TePb (mp-19717) | <1 0 0> | <0 1 -1> | 219.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 -1> | 219.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 338.2 |
CdS (mp-672) | <0 0 1> | <1 -1 1> | 263.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 145.0 |
CdS (mp-672) | <1 0 1> | <1 -1 1> | 263.4 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 266.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 338.2 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 219.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 306.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 241.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 289.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 219.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 -1> | 219.4 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Rb5NO5 (mp-676229) | 0.6593 | 0.243 | 3 |
As2Pb2O5 (mp-505465) | 0.6791 | 0.000 | 3 |
Sb6O5F8 (mp-760332) | 0.6849 | 0.094 | 3 |
Hg3Se4O5 (mp-558456) | 0.6281 | 0.000 | 3 |
Sb4O5F2 (mp-759602) | 0.6351 | 0.043 | 3 |
Cu2Te2Br2O5 (mp-542807) | 0.7361 | 0.016 | 4 |
As4Pb8Cl6O11 (mp-653995) | 0.7460 | 0.042 | 4 |
Cu2Te2Cl2O5 (mp-581276) | 0.6712 | 0.009 | 4 |
BaCu(SeO3)2 (mp-555570) | 0.7177 | 0.021 | 4 |
As8S9 (mp-673654) | 0.7453 | 0.258 | 2 |
AsS (mp-705472) | 0.7157 | 0.179 | 2 |
AsS (mp-684081) | 0.6780 | 0.283 | 2 |
Rb4NaW2N5O (mp-705510) | 0.6772 | 0.947 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv As O |
Final Energy/Atom-5.8778 eV |
Corrected Energy-113.2847 eV
-113.2847 eV = -111.6790 eV (uncorrected energy) - 1.6058 eV (MP Anion Correction)
|
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)