material
Ho(ClO4)3
ID:
mp-770754
DOI:
10.17188/1300072
Final Magnetic Moment-0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-1.111 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.792 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 MauguinR3c [161] |
HallR 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 59.0 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 176.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 235.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 294.9 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 235.9 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 294.9 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 294.9 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 235.9 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.0 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 235.9 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 294.9 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 294.9 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 176.9 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 235.9 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 176.9 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 176.9 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 294.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 235.9 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 235.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 235.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 235.9 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 294.9 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 294.9 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 235.9 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 235.9 |
| C (mp-66) | <1 1 0> | <0 0 1> | 294.9 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 294.9 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 235.9 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 235.9 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 176.9 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 176.9 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 59.0 |
| InSb (mp-20012) | <1 1 1> | <0 0 1> | 235.9 |
| WS2 (mp-224) | <0 0 1> | <0 0 1> | 235.9 |
| WS2 (mp-224) | <1 1 0> | <0 0 1> | 235.9 |
| C (mp-48) | <1 1 1> | <0 0 1> | 235.9 |
| NaCl (mp-22862) | <1 0 0> | <0 0 1> | 294.9 |
| Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 176.9 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 294.9 |
| GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 294.9 |
| Ge (mp-32) | <1 1 0> | <0 0 1> | 235.9 |
| Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 59.0 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 176.9 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 59.0 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 294.9 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 176.9 |
| Au (mp-81) | <1 1 0> | <0 0 1> | 294.9 |
| WS2 (mp-224) | <1 1 1> | <0 0 1> | 235.9 |
| NaCl (mp-22862) | <1 1 0> | <0 0 1> | 235.9 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CsLa(SO4)2 (mp-560260) | 0.5115 | 0.000 | 4 |
| La3Si2ClO8 (mp-558985) | 0.5311 | 0.000 | 4 |
| Nd3Si2ClO8 (mp-560830) | 0.5475 | 0.014 | 4 |
| KTh2(PO4)3 (mp-540876) | 0.5544 | 0.000 | 4 |
| Pr3Si2ClO8 (mp-554826) | 0.5270 | 0.000 | 4 |
| SiI2 (mp-541053) | 0.7466 | 0.026 | 2 |
| SiCl4 (mp-28391) | 0.7034 | 0.000 | 2 |
| SiBr2 (mp-504902) | 0.6886 | 0.039 | 2 |
| Lu(ClO4)3 (mp-29789) | 0.2067 | 0.000 | 3 |
| Tm(ClO4)3 (mp-772186) | 0.0702 | 0.000 | 3 |
| Dy(ClO4)3 (mp-768166) | 0.0261 | 0.000 | 3 |
| Sc(ClO4)3 (mp-769152) | 0.1670 | 0.000 | 3 |
| Sm(ClO4)3 (mp-768348) | 0.1539 | 0.000 | 3 |
| CaGdTh(PO4)3 (mp-695308) | 0.7490 | 0.000 | 5 |
| H12C4NClO4 (mp-24767) | 0.7280 | 0.554 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Cl O |
Final Energy/Atom-4.8075 eV |
Corrected Energy-170.6943 eV
-170.6943 eV = -153.8393 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)