material

UH3

ID:

mp-24659

DOI:

10.17188/1200183


Tags: Uranium deuteride (1/3) Uranium(III) hydride - alpha

Material Details

Final Magnetic Moment
5.711 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
-0.369 eV

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

Energy Above Hull / Atom
0.006 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
11.33 g/cm3

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

Decomposes To
UH3
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
Pm3n [223]
Hall
-P 4n 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]
Si (mp-149) <1 1 1> <1 1 1> 0.000 207.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 136.7
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.000 207.2
SiC (mp-11714) <1 1 0> <1 1 0> 0.002 217.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 217.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.002 153.8
C (mp-66) <1 1 1> <1 1 1> 0.003 88.8
C (mp-66) <1 1 0> <1 1 0> 0.004 72.5
CdSe (mp-2691) <1 1 0> <1 1 0> 0.005 217.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.005 153.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.005 307.6
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.006 88.8
GaSe (mp-1943) <0 0 1> <1 1 1> 0.009 88.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.010 217.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.010 153.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.011 217.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.012 153.8
Mg (mp-153) <1 1 1> <1 0 0> 0.013 273.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.014 217.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.015 153.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.017 265.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.020 153.8
C (mp-48) <0 0 1> <1 1 1> 0.021 207.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.021 153.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.022 72.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.024 217.5
C (mp-48) <1 1 1> <1 1 0> 0.025 169.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.025 153.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.026 222.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.030 85.5
SiC (mp-11714) <1 0 0> <1 1 0> 0.032 217.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.034 136.7
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.035 207.2
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.040 217.5
Te2W (mp-22693) <0 1 1> <1 1 0> 0.042 290.1
BN (mp-984) <1 0 0> <1 0 0> 0.042 290.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.044 153.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.045 217.5
AlN (mp-661) <1 1 0> <1 1 0> 0.046 217.5
BN (mp-984) <1 0 1> <1 1 1> 0.046 325.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.050 96.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.055 307.6
Ag (mp-124) <1 1 1> <1 1 1> 0.056 29.6
Ag (mp-124) <1 1 0> <1 1 0> 0.057 24.2
Ag (mp-124) <1 0 0> <1 0 0> 0.060 17.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.061 85.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.062 118.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.064 207.2
GaN (mp-804) <1 1 1> <1 0 0> 0.065 273.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.069 136.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
209 56 56 0 0 0
56 209 56 0 0 0
56 56 209 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
5.4 -1.1 -1.1 0 0 0
-1.1 5.4 -1.1 0 0 0
-1.1 -1.1 5.4 0 0 0
0 0 0 20.9 0 0
0 0 0 0 20.9 0
0 0 0 0 0 20.9
Shear Modulus GV
59 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: H U
Final Energy/Atom
-5.6222 eV
Corrected Energy
-44.9777 eV
-44.9777 eV = -44.9777 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44994
  • 56188
Submitted by
User remarks:
  • origin unknown

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)