Final Magnetic Moment0.159 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-0.232 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. |
Density9.62 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 254.8 |
C (mp-48) | <1 0 0> | <1 1 0> | 288.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 264.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 152.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 216.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 254.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 144.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 288.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 203.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 216.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 264.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 88.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 216.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 216.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 203.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 288.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 254.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 216.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 254.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 216.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 264.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 254.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 144.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 288.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 254.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 254.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 144.1 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 305.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 216.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 216.2 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 216.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 203.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 216.2 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 264.8 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 254.8 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 88.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 152.9 |
BN (mp-984) | <1 1 0> | <1 1 1> | 264.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 152.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 305.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 254.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 254.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 216.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 254.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 254.8 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 288.2 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 288.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 216.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 288.2 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 288.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
150 | 91 | 91 | 0 | 0 | 0 |
91 | 150 | 91 | 0 | 0 | 0 |
91 | 91 | 150 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.4 | -4.7 | -4.7 | 0 | 0 | 0 |
-4.7 | 12.4 | -4.7 | 0 | 0 | 0 |
-4.7 | -4.7 | 12.4 | 0 | 0 | 0 |
0 | 0 | 0 | 33.8 | 0 | 0 |
0 | 0 | 0 | 0 | 33.8 | 0 |
0 | 0 | 0 | 0 | 0 | 33.8 |
Shear Modulus GV29 GPa |
Bulk Modulus KV111 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR111 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH111 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ErCdNi4 (mp-1072598) | 0.0025 | 0.000 | 3 |
GdCu4Au (mp-1072041) | 0.0014 | 0.000 | 3 |
TbCdNi4 (mp-1077082) | 0.0023 | 0.000 | 3 |
ErCu4Pd (mp-1077518) | 0.0024 | 0.000 | 3 |
TbCu4Au (mp-1077752) | 0.0000 | 0.000 | 3 |
TmCu5 (mp-30600) | 0.0023 | 0.000 | 2 |
Be5Fe (mp-1025010) | 0.0035 | 0.014 | 2 |
LuCu5 (mp-580136) | 0.0035 | 0.000 | 2 |
HfNi5 (mp-569516) | 0.0026 | 0.015 | 2 |
CeIr5 (mp-1077075) | 0.0014 | 0.327 | 2 |
Co (mp-1072089) | 0.0268 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Cu_pv Ag |
Final Energy/Atom-4.2006 eV |
Corrected Energy-25.2034 eV
Uncorrected energy = -25.2034 eV
Corrected energy = -25.2034 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)