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-0.645 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. |
Density6.54 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 361.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 287.5 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 297.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 123.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 250.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 225.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 148.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 99.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 139.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 171.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 248.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 166.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 82.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 287.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 287.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 278.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 347.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 225.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 250.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 194.7 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 248.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 194.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 222.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 161.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 328.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 198.4 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 148.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 99.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 139.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 171.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 49.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 287.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 361.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 225.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 194.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 150.0 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 49.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 69.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 287.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 246.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 209.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 225.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 205.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 328.6 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 248.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 347.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 83.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 139.1 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 242.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
164 | 53 | 87 | 0 | 0 | 0 |
53 | 126 | 64 | 0 | 0 | 0 |
87 | 64 | 168 | 0 | 0 | 0 |
0 | 0 | 0 | 52 | 0 | 0 |
0 | 0 | 0 | 0 | 95 | 0 |
0 | 0 | 0 | 0 | 0 | 62 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.7 | -1.7 | -3.8 | 0 | 0 | 0 |
-1.7 | 10.2 | -3 | 0 | 0 | 0 |
-3.8 | -3 | 9 | 0 | 0 | 0 |
0 | 0 | 0 | 19.1 | 0 | 0 |
0 | 0 | 0 | 0 | 10.6 | 0 |
0 | 0 | 0 | 0 | 0 | 16.2 |
Shear Modulus GV59 GPa |
Bulk Modulus KV96 GPa |
Shear Modulus GR53 GPa |
Bulk Modulus KR92 GPa |
Shear Modulus GVRH56 GPa |
Bulk Modulus KVRH94 GPa |
Elastic Anisotropy0.59 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ErAl2Ni (mp-31182) | 0.0680 | 0.000 | 3 |
DyAl2Ni (mp-569385) | 0.0466 | 0.000 | 3 |
TmAl2Ni (mp-16517) | 0.1197 | 0.000 | 3 |
TbAl2Ni (mp-16516) | 0.1592 | 0.000 | 3 |
YAl2Ni (mp-13094) | 0.1297 | 0.000 | 3 |
Na2LiGaAs2 (mp-9722) | 0.7029 | 0.000 | 4 |
LiYb2InGe2 (mp-977355) | 0.6762 | 0.000 | 4 |
Sr2LiInGe2 (mp-571617) | 0.6998 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.6789 | 0.000 | 4 |
Ba2Si (mp-9905) | 0.5886 | 0.000 | 2 |
MgH2 (mp-23712) | 0.4708 | 0.082 | 2 |
PRu2 (mp-21911) | 0.5525 | 0.000 | 2 |
Li2O (mp-755894) | 0.5656 | 0.085 | 2 |
Ba2Ge (mp-13922) | 0.5797 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Al Ni_pv |
Final Energy/Atom-5.1083 eV |
Corrected Energy-40.8668 eV
-40.8668 eV = -40.8668 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)