material

U

ID:

mp-108

DOI:

10.17188/1187371


Tags: Uranium - HT U - bcc, HP Uranium Uranium - gamma

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
0.275 eV

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

Energy Above Hull / Atom
0.275 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
19.53 g/cm3

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

Decomposes To
U
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
Im3m [229]
Hall
-I 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]
Te2W (mp-22693) <1 0 0> <1 0 0> -1.234 294.7
Te2W (mp-22693) <0 1 1> <1 0 0> -1.090 58.9
SiC (mp-11714) <1 0 0> <1 0 0> -0.845 247.5
CaCO3 (mp-3953) <0 0 1> <1 0 0> -0.772 176.8
GaSe (mp-1943) <0 0 1> <1 0 0> -0.771 176.8
C (mp-66) <1 1 1> <1 0 0> -0.771 176.8
NaCl (mp-22862) <1 1 1> <1 0 0> -0.722 282.9
ZnSe (mp-1190) <1 1 1> <1 0 0> -0.717 282.9
GaAs (mp-2534) <1 1 1> <1 0 0> -0.679 282.9
SiO2 (mp-6930) <0 0 1> <1 0 0> -0.659 176.8
C (mp-48) <1 0 0> <1 1 0> -0.659 116.7
Ge (mp-32) <1 1 1> <1 0 0> -0.595 282.9
CdWO4 (mp-19387) <1 1 1> <1 0 0> -0.523 259.3
Te2W (mp-22693) <0 0 1> <1 1 0> -0.493 66.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> -0.434 247.5
ZnO (mp-2133) <1 0 1> <1 0 0> -0.429 259.3
AlN (mp-661) <1 0 0> <1 1 0> -0.403 250.0
LaF3 (mp-905) <1 0 0> <1 1 0> -0.346 316.7
TiO2 (mp-390) <1 0 1> <1 1 0> -0.272 200.0
GdScO3 (mp-5690) <0 1 0> <1 0 0> -0.231 176.8
LiNbO3 (mp-3731) <1 0 0> <1 1 0> -0.198 150.0
CaCO3 (mp-3953) <1 0 0> <1 0 0> -0.183 176.8
TeO2 (mp-2125) <1 0 1> <1 0 0> -0.136 235.7
TbScO3 (mp-31119) <0 1 0> <1 0 0> -0.107 176.8
CaF2 (mp-2741) <1 1 1> <1 1 0> -0.106 266.7
CdS (mp-672) <1 0 0> <1 0 0> -0.105 141.4
Mg (mp-153) <1 0 0> <1 0 0> -0.098 188.6
ZnO (mp-2133) <1 1 1> <1 0 0> -0.094 318.2
GaP (mp-2490) <1 1 1> <1 1 0> -0.050 266.7
ZrO2 (mp-2858) <1 1 1> <1 0 0> -0.046 153.2
YAlO3 (mp-3792) <0 1 0> <1 0 0> -0.043 117.9
ZrO2 (mp-2858) <1 1 -1> <1 0 0> -0.014 224.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> -0.012 259.3
NdGaO3 (mp-3196) <1 0 0> <1 0 0> -0.010 176.8
TiO2 (mp-390) <1 1 0> <1 1 0> -0.008 266.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> -0.003 176.8
C (mp-48) <1 1 0> <1 0 0> -0.002 235.7
DyScO3 (mp-31120) <1 0 0> <1 1 0> -0.001 183.4
GdScO3 (mp-5690) <0 1 1> <1 1 1> -0.001 163.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.000 106.1
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.000 150.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.000 183.7
CdS (mp-672) <0 0 1> <1 1 1> 0.001 61.2
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.001 183.7
Te2W (mp-22693) <0 1 0> <1 0 0> 0.001 106.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.001 153.2
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.002 265.4
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.003 142.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.004 153.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.005 142.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
23 188 188 0 0 0
188 23 188 0 0 0
188 188 23 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
-3.2 2.9 2.9 0 0 0
2.9 -3.2 2.9 0 0 0
2.9 2.9 -3.2 0 0 0
0 0 0 25.8 0 0
0 0 0 0 25.8 0
0 0 0 0 0 25.8
Shear Modulus GV
-10 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
94 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
-5.52
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: U
Final Energy/Atom
-11.0194 eV
Corrected Energy
-11.0194 eV
-11.0194 eV = -11.0194 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52536
  • 44392
  • 653371
  • 653380
  • 181305

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)