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-0.480 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. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2MgH6 + Ba6Mg7H26 |
Band Gap2.489 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 MauguinCmcm [63] |
Hall-C 2c 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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 289.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 311.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 95.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 235.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 195.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 71.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 235.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 119.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 246.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 250.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 239.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 313.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 263.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 314.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 191.8 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 195.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 95.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 157.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 311.6 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 62.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 263.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 97.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 24.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 235.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 359.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 95.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 311.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 164.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 215.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 313.1 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 187.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 71.9 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 125.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 235.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 263.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 167.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 57.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 119.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 167.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 173.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 143.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 311.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 191.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 359.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 143.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 289.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 311.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 289.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 313.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 246.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
88 | 7 | 30 | 0 | 0 | 0 |
7 | 74 | 5 | 0 | 0 | 0 |
30 | 5 | 75 | 0 | 0 | 0 |
0 | 0 | 0 | 22 | 0 | 0 |
0 | 0 | 0 | 0 | 47 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.3 | -0.9 | -5.3 | 0 | 0 | 0 |
-0.9 | 13.6 | -0.6 | 0 | 0 | 0 |
-5.3 | -0.6 | 15.5 | 0 | 0 | 0 |
0 | 0 | 0 | 44.8 | 0 | 0 |
0 | 0 | 0 | 0 | 21.1 | 0 |
0 | 0 | 0 | 0 | 0 | 68 |
Shear Modulus GV30 GPa |
Bulk Modulus KV36 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR35 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH35 GPa |
Elastic Anisotropy0.99 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
WOF3 (mp-767001) | 0.7412 | 0.000 | 3 |
W(OF)2 (mp-764365) | 0.6080 | 0.000 | 3 |
TaOF3 (mp-677065) | 0.5729 | 0.279 | 3 |
WOF4 (mp-540636) | 0.7340 | 0.010 | 3 |
BaWO4 (mp-566504) | 0.5456 | 0.057 | 3 |
K5H(CN2)2 (mp-777297) | 0.7381 | 0.000 | 4 |
NpF5 (mp-1024969) | 0.7128 | 0.000 | 2 |
SnF4 (mp-2706) | 0.6291 | 0.000 | 2 |
UF5 (mp-1852) | 0.7146 | 0.000 | 2 |
NbF4 (mp-1416) | 0.6721 | 0.068 | 2 |
PbF4 (mp-341) | 0.6365 | 0.000 | 2 |
K4Na2FeH3F12 (mp-743629) | 0.5662 | 0.028 | 5 |
K2IrCBr5O (mp-648833) | 0.6862 | 0.206 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Mg_pv H |
Final Energy/Atom-3.2267 eV |
Corrected Energy-38.7199 eV
-38.7199 eV = -38.7199 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)