Final Magnetic Moment0.227 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-0.166 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.170 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. |
Density8.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU3Si + Cr3Si + USi3 |
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*
|
SubclassificationES†
|
Crossing TypeLine
|
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> | <0 0 1> | 77.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 216.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 56.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 246.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 234.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 77.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 171.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 77.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 280.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 214.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 56.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 200.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 169.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 138.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 280.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 128.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 216.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 214.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 308.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 231.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 293.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 171.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 77.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 280.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 138.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 280.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 113.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 138.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 169.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 169.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 257.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 56.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 300.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 200.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 246.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 343.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 200.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 138.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 257.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 120.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 240.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 160.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 231.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 200.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
140 | 192 | 122 | 0 | 0 | 0 |
192 | 140 | 122 | 0 | 0 | 0 |
122 | 122 | 244 | 0 | 0 | 0 |
0 | 0 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | 0 | 0 | 0 | 95 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-7.3 | 12.1 | -2.4 | 0 | 0 | 0 |
12.1 | -7.3 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 6.5 | 0 | 0 | 0 |
0 | 0 | 0 | 18.3 | 0 | 0 |
0 | 0 | 0 | 0 | 18.3 | 0 |
0 | 0 | 0 | 0 | 0 | 10.5 |
Shear Modulus GV47 GPa |
Bulk Modulus KV155 GPa |
Shear Modulus GR189 GPa |
Bulk Modulus KR154 GPa |
Shear Modulus GVRH118 GPa |
Bulk Modulus KVRH155 GPa |
Elastic Anisotropy-3.76 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Np(CuGe)2 (mp-20307) | 0.0377 | 0.147 | 3 |
UGa3Ni (mp-31428) | 0.0300 | 0.117 | 3 |
Np(CrSi)2 (mp-12085) | 0.0458 | 0.283 | 3 |
Tm(CuGe)2 (mp-567808) | 0.0538 | 0.035 | 3 |
Zr(NiP)2 (mp-10259) | 0.0466 | 0.093 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.6098 | 0.000 | 4 |
KIn4 (mp-22481) | 0.1122 | 0.000 | 2 |
EuAl4 (mp-990191) | 0.0947 | 0.000 | 2 |
EuAl4 (mp-582799) | 0.1540 | 0.000 | 2 |
CaAl4 (mp-1749) | 0.1019 | 0.002 | 2 |
RbIn4 (mp-21477) | 0.1582 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Cr_pv Si |
Final Energy/Atom-8.4550 eV |
Corrected Energy-42.1332 eV
Uncorrected energy = -42.2752 eV
Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV
Corrected energy = -42.1332 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)