material

USi3

ID:

mp-2800

DOI:

10.17188/1202138


Tags: silicon uranium (3/1) Uranium silicide (1/3)

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.375 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
8.21 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 32.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 45.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.000 145.8
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.000 206.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.002 183.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.003 28.1
C (mp-48) <0 0 1> <1 1 1> 0.004 84.2
C (mp-48) <1 0 0> <1 0 0> 0.004 307.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.006 196.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.006 16.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.007 22.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.007 28.1
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.007 323.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.009 323.9
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.009 129.6
C (mp-48) <1 0 1> <1 0 0> 0.012 259.1
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.014 114.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.017 145.8
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.018 129.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.019 145.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.020 206.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.020 45.8
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.020 297.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.024 129.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.029 251.9
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.030 160.3
Au (mp-81) <1 1 1> <1 0 0> 0.030 242.9
Mg (mp-153) <1 1 0> <1 0 0> 0.031 259.1
Al (mp-134) <1 0 0> <1 0 0> 0.031 16.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.032 210.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.033 210.5
GaN (mp-804) <1 1 1> <1 0 0> 0.033 242.9
Si (mp-149) <1 1 0> <1 1 0> 0.033 251.9
Al (mp-134) <1 1 0> <1 1 0> 0.033 22.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.034 196.4
Al (mp-134) <1 1 1> <1 1 1> 0.034 28.1
BN (mp-984) <1 0 0> <1 0 0> 0.035 97.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.037 242.9
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.039 168.3
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.040 242.9
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.040 259.1
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.044 68.7
Mg (mp-153) <1 0 1> <1 1 0> 0.044 320.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.050 129.6
Mg (mp-153) <1 1 1> <1 0 0> 0.051 242.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.052 64.8
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.052 45.8
Cu (mp-30) <1 0 0> <1 0 0> 0.053 64.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.055 229.0
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.056 91.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
117 116 116 0 0 0
116 117 116 0 0 0
116 116 117 0 0 0
0 0 0 31 0 0
0 0 0 0 31 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
853 -425.1 -425.1 0 0 0
-425.1 853 -425.1 0 0 0
-425.1 -425.1 853 0 0 0
0 0 0 32.3 0 0
0 0 0 0 32.3 0
0 0 0 0 0 32.3
Shear Modulus GV
19 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
117 GPa
Elastic Anisotropy
92.60
Poisson's Ratio
0.46

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Si U
Final Energy/Atom
-7.2673 eV
Corrected Energy
-29.0691 eV
-29.0691 eV = -29.0691 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 652480
  • 106054
  • 657101
  • 652466
  • 52470
  • 652473
  • 652474

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)