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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.4343 0.028 4
CrFeCoNi (mp-1012640) 0.5955 0.057 4
PuIn3 (mp-20360) 0.0000 0.000 2
GdIn3 (mp-20258) 0.0000 0.000 2
Ti3Au (mp-11260) 0.0000 0.123 2
TbPt3 (mp-1549) 0.0000 0.000 2
HfPd3 (mp-1007656) 0.0000 0.012 2
LiCa6Ge (mp-12609) 0.0000 0.184 3
ZnCu2Ni (mp-30593) 0.4436 0.002 3
Cr22Ni50Mo3 (mp-767825) 0.4406 0.000 3
GaCo2Ni (mp-1018060) 0.1699 0.080 3
CrCoPt2 (mp-570863) 0.2277 0.035 3
Na (mp-974558) 0.0000 0.003 1
U (mp-1008669) 0.0000 0.379 1
H2 (mp-634659) 0.0000 0.000 1
Sn (mp-1022725) 0.0000 0.061 1
Br (mp-998861) 0.0000 0.658 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

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)