Final Magnetic Moment0.002 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-0.209 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density6.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHo2Al + Li |
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%)
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 157.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 223.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 263.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 263.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 297.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 223.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 273.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 315.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 263.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 263.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 223.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 210.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 223.2 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 273.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 263.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 263.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 223.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 273.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 263.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 210.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 148.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 297.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 223.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 223.2 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 223.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 210.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 74.4 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 91.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 263.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 157.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 210.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 263.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 263.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 315.6 |
C (mp-66) | <1 1 1> | <1 0 0> | 263.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 263.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 263.0 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 263.0 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 148.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 263.0 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 148.8 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 297.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 210.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 297.6 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 273.3 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 223.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 263.0 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 223.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 263.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 223.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
72 | 40 | 40 | 0 | 0 | 0 |
40 | 72 | 40 | 0 | 0 | 0 |
40 | 40 | 72 | 0 | 0 | 0 |
0 | 0 | 0 | 45 | 0 | 0 |
0 | 0 | 0 | 0 | 45 | 0 |
0 | 0 | 0 | 0 | 0 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.4 | -8.4 | -8.4 | 0 | 0 | 0 |
-8.4 | 23.4 | -8.4 | 0 | 0 | 0 |
-8.4 | -8.4 | 23.4 | 0 | 0 | 0 |
0 | 0 | 0 | 22.1 | 0 | 0 |
0 | 0 | 0 | 0 | 22.1 | 0 |
0 | 0 | 0 | 0 | 0 | 22.1 |
Shear Modulus GV33 GPa |
Bulk Modulus KV51 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR51 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH51 GPa |
Elastic Anisotropy1.48 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ta2FeMo (mp-979267) | 0.0000 | 0.000 | 3 |
Zr2OsRu (mp-977549) | 0.0000 | 0.000 | 3 |
Sc2NiOs (mp-862361) | 0.0000 | 0.000 | 3 |
ScVRu2 (mp-867137) | 0.0000 | 0.000 | 3 |
ScNbTc2 (mp-867795) | 0.0000 | 0.000 | 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 |
ScCu3 (mp-973100) | 0.0000 | 0.039 | 2 |
CrN (mvc-15815) | 0.0000 | 0.679 | 2 |
Mn3Al (mp-973149) | 0.0000 | 0.069 | 2 |
Si3F (mp-972767) | 0.0000 | 0.786 | 2 |
LaCd3 (mp-862559) | 0.0000 | 0.000 | 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: Li_sv Ho_3 Al |
Final Energy/Atom-3.9136 eV |
Corrected Energy-15.6544 eV
-15.6544 eV = -15.6544 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)