Final Magnetic Moment0.055 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-2.248 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.115 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. |
Density4.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHoCl3 + Ho |
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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
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) | <0 0 1> | <1 0 0> | 166.4 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 231.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 237.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 302.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 235.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 118.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 211.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 134.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 283.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 188.8 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 235.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 285.2 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 58.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 261.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 213.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 213.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 302.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 237.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 268.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 309.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 268.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 168.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 134.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 283.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 235.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 141.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 118.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 309.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 309.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 67.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 141.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 67.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 213.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 118.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 213.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 213.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 213.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 213.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 237.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 100.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 261.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 268.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 356.6 |
BN (mp-984) | <0 0 1> | <1 0 1> | 264.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 118.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 332.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 237.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 211.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
97 | 28 | 28 | 0 | 0 | 0 |
28 | 68 | 50 | 0 | 0 | 0 |
28 | 50 | 68 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12 | -2.9 | -2.9 | 0 | 0 | 0 |
-2.9 | 33.1 | -23.2 | 0 | 0 | 0 |
-2.9 | -23.2 | 33.1 | 0 | 0 | 0 |
0 | 0 | 0 | 20.1 | 0 | 0 |
0 | 0 | 0 | 0 | 73.2 | 0 |
0 | 0 | 0 | 0 | 0 | 73.2 |
Shear Modulus GV24 GPa |
Bulk Modulus KV50 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR50 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH50 GPa |
Elastic Anisotropy2.36 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaCa2I6 (mp-753716) | 0.6881 | 0.097 | 3 |
Ba2SrI6 (mp-752450) | 0.5577 | 0.098 | 3 |
KTlO (mp-27716) | 0.6049 | 0.000 | 3 |
BaSr2I6 (mp-755954) | 0.6688 | 0.051 | 3 |
Na(ScI3)2 (mp-36235) | 0.7134 | 0.000 | 3 |
NdCl2 (mp-973953) | 0.0294 | 0.088 | 2 |
ErCl2 (mp-861968) | 0.0169 | 0.130 | 2 |
PmCl2 (mp-863657) | 0.0057 | 0.019 | 2 |
DyBr2 (mp-864986) | 0.0327 | 0.123 | 2 |
SmCl2 (mp-867134) | 0.0203 | 0.030 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Cl |
Final Energy/Atom-4.6115 eV |
Corrected Energy-27.6687 eV
-27.6687 eV = -27.6687 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)