Final Magnetic Moment6.606 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.004 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. |
Density8.53 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 81.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 171.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 217.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 278.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 285.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 161.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 228.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 114.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 327.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 262.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 342.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 213.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.4 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 57.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 242.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 311.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 201.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 323.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 81.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 16.4 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 118.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 217.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 114.2 |
BN (mp-984) | <0 0 1> | <1 1 0> | 114.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 98.3 |
BN (mp-984) | <1 0 1> | <1 0 1> | 261.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 201.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 201.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 297.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 305.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 305.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 282.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 305.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 229.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 174.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 217.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 278.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 228.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 174.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 81.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 201.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 262.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 245.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 282.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
217 | 114 | 88 | 0 | 0 | 0 |
114 | 217 | 88 | 0 | 0 | 0 |
88 | 88 | 180 | 0 | 0 | 0 |
0 | 0 | 0 | 76 | 0 | 0 |
0 | 0 | 0 | 0 | 76 | 0 |
0 | 0 | 0 | 0 | 0 | 99 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.9 | -2.8 | -2 | 0 | 0 | 0 |
-2.8 | 6.9 | -2 | 0 | 0 | 0 |
-2 | -2 | 7.5 | 0 | 0 | 0 |
0 | 0 | 0 | 13.1 | 0 | 0 |
0 | 0 | 0 | 0 | 13.1 | 0 |
0 | 0 | 0 | 0 | 0 | 10.1 |
Shear Modulus GV72 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR68 GPa |
Bulk Modulus KR130 GPa |
Shear Modulus GVRH70 GPa |
Bulk Modulus KVRH132 GPa |
Elastic Anisotropy0.33 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba(MgGe)2 (mp-7876) | 0.0679 | 0.000 | 3 |
U(SiIr)2 (mp-20260) | 0.0784 | 0.017 | 3 |
Tm(CuGe)2 (mp-567840) | 0.0477 | 0.138 | 3 |
Ca(ZnGe)2 (mp-13911) | 0.0692 | 0.003 | 3 |
Ba(MgPb)2 (mp-20452) | 0.0344 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.5845 | 0.000 | 4 |
SrIn4 (mp-22466) | 0.0761 | 0.010 | 2 |
YbGa4 (mp-1088) | 0.0335 | 0.000 | 2 |
CaGa4 (mp-1976) | 0.0202 | 0.000 | 2 |
BaAl4 (mp-1903) | 0.1299 | 0.000 | 2 |
BaIn4 (mp-22687) | 0.1116 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu P Rh_pv |
Final Energy/Atom-8.1633 eV |
Corrected Energy-40.8165 eV
Uncorrected energy = -40.8165 eV
Corrected energy = -40.8165 eV
|
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)