Final Magnetic Moment0.000 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-3.365 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density7.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHo2Si2O7 + Ho2SeO2 + Ho2Se3 |
Band Gap2.566 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 MauguinPbcm [57] |
Hall-P 2c 2b |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 99.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 299.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 294.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 326.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 210.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 299.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 326.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 168.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 233.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 168.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 294.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 130.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 225.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 294.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 326.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 172.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 155.4 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 233.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 294.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 225.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 326.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 225.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 225.7 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 233.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 261.5 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 155.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 168.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 65.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 336.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 210.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 86.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 300.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 168.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 150.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 252.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 210.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 168.0 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 258.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 210.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 258.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 294.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 299.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 210.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 210.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 126.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 126.0 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 326.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 168.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 168.0 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu3(AsS4)2 (mp-559134) | 0.4854 | 0.000 | 3 |
Sr2GeO4 (mp-557311) | 0.5019 | 0.000 | 3 |
Rb2FeI4 (mp-581600) | 0.5158 | 0.024 | 3 |
Eu2GeSe4 (mp-505740) | 0.5162 | 0.043 | 3 |
Rb2FeI4 (mp-568928) | 0.5130 | 0.027 | 3 |
Er2SiSeO4 (mp-17633) | 0.0222 | 0.026 | 4 |
Tb2SiSeO4 (mp-17913) | 0.0535 | 0.000 | 4 |
Dy2SiSeO4 (mp-18219) | 0.0247 | 0.001 | 4 |
Nd2SiSeO4 (mp-18466) | 0.2508 | 0.000 | 4 |
Sm2SiSeO4 (mp-18610) | 0.1685 | 0.000 | 4 |
Nd2O5 (mp-985608) | 0.7402 | 0.030 | 2 |
Ga2I3 (mp-636675) | 0.7150 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.6847 | 0.010 | 2 |
NaYPO4F (mp-10804) | 0.7325 | 0.003 | 5 |
NaErPO4F (mp-10935) | 0.7316 | 0.004 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Si Se O |
Final Energy/Atom-7.7374 eV |
Corrected Energy-258.8319 eV
-258.8319 eV = -247.5953 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)