material

U

ID:

mp-44

DOI:

10.17188/1208125


Tags: Uranium Uranium - alpha

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
0.000 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
19.78 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.046 228.5
GaSe (mp-1943) <1 0 1> <0 1 1> 0.049 276.8
Te2W (mp-22693) <0 1 1> <0 0 1> 0.050 293.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.055 228.5
ZrO2 (mp-2858) <1 1 1> <0 1 1> 0.056 255.5
PbSe (mp-2201) <1 0 0> <0 1 0> 0.075 273.5
Ag (mp-124) <1 1 0> <0 0 1> 0.111 49.0
CsI (mp-614603) <1 1 0> <0 0 1> 0.113 261.1
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.122 273.5
Au (mp-81) <1 1 0> <0 0 1> 0.122 49.0
GaSb (mp-1156) <1 0 0> <0 1 0> 0.126 273.5
Cu (mp-30) <1 1 0> <0 0 1> 0.143 146.9
WSe2 (mp-1821) <1 0 1> <0 1 1> 0.145 255.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.147 228.5
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.157 341.9
InP (mp-20351) <1 1 1> <0 1 0> 0.160 123.1
CdSe (mp-2691) <1 0 0> <0 1 0> 0.176 273.5
C (mp-66) <1 1 1> <0 1 0> 0.182 177.8
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.196 177.8
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.198 205.1
AlN (mp-661) <0 0 1> <0 1 0> 0.201 109.4
Cu (mp-30) <1 0 0> <1 1 0> 0.221 158.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.222 143.2
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.247 143.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.265 130.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.275 195.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.283 130.6
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.287 179.5
Ag (mp-124) <1 1 1> <0 1 0> 0.291 177.8
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.308 143.2
Fe2O3 (mp-24972) <1 0 0> <0 1 1> 0.340 212.9
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.346 85.2
PbS (mp-21276) <1 1 1> <0 1 0> 0.359 123.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.363 32.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.364 81.6
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.365 244.8
AlN (mp-661) <1 1 1> <0 0 1> 0.382 195.8
NdGaO3 (mp-3196) <1 1 1> <0 1 1> 0.388 276.8
TiO2 (mp-390) <1 0 1> <0 1 1> 0.402 234.2
BN (mp-984) <1 0 1> <0 0 1> 0.404 81.6
C (mp-66) <1 1 0> <0 0 1> 0.406 146.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.410 190.4
TePb (mp-19717) <1 1 0> <0 0 1> 0.412 179.5
SiC (mp-7631) <0 0 1> <0 1 0> 0.414 109.4
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.417 222.1
TiO2 (mp-390) <1 0 0> <0 1 0> 0.419 109.4
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.421 255.5
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.423 212.9
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.432 179.5
SiC (mp-11714) <0 0 1> <0 1 0> 0.434 109.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
366 143 28 0 0 0
143 222 57 0 0 0
28 57 304 0 0 0
0 0 0 95 0 0
0 0 0 0 116 0
0 0 0 0 0 148
Compliance Tensor Sij (10-12Pa-1)
3.7 -2.4 0.1 0 0 0
-2.4 6.3 -0.9 0 0 0
0.1 -0.9 3.5 0 0 0
0 0 0 10.5 0 0
0 0 0 0 8.7 0
0 0 0 0 0 6.7
Shear Modulus GV
116 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
104 GPa
Bulk Modulus KR
144 GPa
Shear Modulus GVRH
110 GPa
Bulk Modulus KVRH
147 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
180
U Values
--
Pseudopotentials
VASP PAW: U
Final Energy/Atom
-11.2943 eV
Corrected Energy
-22.5887 eV
-22.5887 eV = -22.5887 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653376
  • 160449
  • 44475
  • 168169
  • 43339
  • 43340
  • 43341
  • 173998
  • 653370
  • 654164
  • 182486
  • 16056
  • 16057
  • 16058
  • 43419
  • 106204
  • 106205

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)