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-0.595 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. |
Density10.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 155.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 219.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 258.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 146.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 292.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 207.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 310.6 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 269.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 219.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 258.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 219.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 269.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 258.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 219.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 207.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 269.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 258.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 219.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 269.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 258.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 146.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 292.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 219.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 292.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 258.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 207.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 258.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 207.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 258.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 155.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 146.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 219.6 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 219.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 51.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 219.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 219.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 219.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 219.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 207.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 207.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 73.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 89.7 |
BN (mp-984) | <0 0 1> | <1 1 0> | 219.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 155.3 |
BN (mp-984) | <1 1 0> | <1 1 1> | 269.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 155.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 310.6 |
Al (mp-134) | <1 1 1> | <1 0 0> | 258.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 207.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 219.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
77 | 52 | 52 | 0 | 0 | 0 |
52 | 77 | 52 | 0 | 0 | 0 |
52 | 52 | 77 | 0 | 0 | 0 |
0 | 0 | 0 | 22 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
28.3 | -11.4 | -11.4 | 0 | 0 | 0 |
-11.4 | 28.3 | -11.4 | 0 | 0 | 0 |
-11.4 | -11.4 | 28.3 | 0 | 0 | 0 |
0 | 0 | 0 | 46.4 | 0 | 0 |
0 | 0 | 0 | 0 | 46.4 | 0 |
0 | 0 | 0 | 0 | 0 | 46.4 |
Shear Modulus GV18 GPa |
Bulk Modulus KV61 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR61 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH61 GPa |
Elastic Anisotropy0.36 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sc2TcHg (mp-862375) | 0.0000 | 0.061 | 3 |
LuPaOs2 (mp-865608) | 0.0000 | 0.000 | 3 |
LiTm2Co (mp-867136) | 0.0000 | 0.009 | 3 |
LiInAu2 (mp-867287) | 0.0000 | 0.000 | 3 |
Sm2NiIr (mp-867852) | 0.0000 | 0.060 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
SbPd3 (mp-973402) | 0.0000 | 0.057 | 2 |
Si3H (mp-978497) | 0.0000 | 0.615 | 2 |
Na3Co (mp-1006112) | 0.0000 | 0.661 | 2 |
Yb3U (mp-1005850) | 0.0000 | 0.627 | 2 |
YbCd3 (mp-865366) | 0.0000 | 0.001 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Pm_3 Au |
Final Energy/Atom-3.7505 eV |
Corrected Energy-15.0019 eV
-15.0019 eV = -15.0019 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)