material

UB2

ID:

mp-1514

DOI:

10.17188/1191034


Tags: Uranium(VI) boride Uranium boride (1/2)

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
-0.579 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
13.04 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

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]
CsI (mp-614603) <1 1 1> <0 0 1> 0.000 107.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 32.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.001 115.2
Ge (mp-32) <1 1 1> <0 0 1> 0.002 57.6
CdS (mp-672) <0 0 1> <0 0 1> 0.007 107.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.007 205.7
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.015 208.2
GaN (mp-804) <0 0 1> <0 0 1> 0.021 107.0
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.028 164.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.028 57.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.029 99.1
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.029 252.8
Si (mp-149) <1 1 1> <0 0 1> 0.031 156.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.036 156.3
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.038 208.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.044 107.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.048 8.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.051 156.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.056 8.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.060 74.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.062 57.6
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.068 160.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.074 172.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.075 32.9
C (mp-48) <1 0 1> <1 0 0> 0.078 99.1
LaF3 (mp-905) <1 0 1> <1 0 1> 0.101 282.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.103 107.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.104 107.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.109 156.3
BN (mp-984) <1 0 0> <0 0 1> 0.113 156.3
ZnO (mp-2133) <1 0 1> <1 1 1> 0.120 137.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.132 61.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.146 185.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.156 107.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.156 61.9
TiO2 (mp-390) <1 1 1> <1 1 0> 0.160 107.3
ZnO (mp-2133) <1 1 0> <1 1 1> 0.178 91.9
LiTaO3 (mp-3666) <1 1 0> <1 1 1> 0.179 252.8
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.193 104.1
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.194 235.4
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.197 252.8
Mg (mp-153) <0 0 1> <0 0 1> 0.201 107.0
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.201 230.4
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.211 230.4
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.216 164.6
LiNbO3 (mp-3731) <1 1 0> <1 1 1> 0.220 252.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.231 284.9
LaF3 (mp-905) <1 1 0> <1 0 1> 0.248 282.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.254 198.2
BN (mp-984) <1 0 1> <1 0 0> 0.264 99.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
445 56 101 0 0 0
56 445 101 0 0 0
101 101 496 0 0 0
0 0 0 259 0 0
0 0 0 0 259 0
0 0 0 0 0 195
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.2 -0.4 0 0 0
-0.2 2.4 -0.4 0 0 0
-0.4 -0.4 2.2 0 0 0
0 0 0 3.9 0 0
0 0 0 0 3.9 0
0 0 0 0 0 5.1
Shear Modulus GV
218 GPa
Bulk Modulus KV
211 GPa
Shear Modulus GR
212 GPa
Bulk Modulus KR
210 GPa
Shear Modulus GVRH
215 GPa
Bulk Modulus KVRH
210 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.12

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: B U
Final Energy/Atom
-8.7964 eV
Corrected Energy
-26.3893 eV
-26.3893 eV = -26.3893 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 615621
  • 615625
  • 57004
  • 615630
  • 615633
  • 615636
  • 44725
  • 615641
  • 615643

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)