material

UBr3

ID:

mp-23255

DOI:

10.17188/1199367


Tags: Uranium(III) bromide

Material Details

Final Magnetic Moment
6.000 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
-1.274 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
6.42 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
P63/m [176]
Hall
-P 6c
Point Group
6/m
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TePb (mp-19717) <1 1 1> <0 0 1> 0.000 224.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.001 56.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.003 168.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.004 168.1
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.006 132.6
BN (mp-984) <1 0 0> <1 0 0> 0.007 212.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.009 224.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.009 280.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.012 354.7
BN (mp-984) <1 0 1> <1 0 0> 0.016 141.9
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.017 122.9
GaN (mp-804) <1 0 1> <1 1 1> 0.017 249.4
Mg (mp-153) <0 0 1> <0 0 1> 0.018 168.1
BN (mp-984) <0 0 1> <0 0 1> 0.020 168.1
SiC (mp-7631) <1 0 0> <1 0 1> 0.025 331.6
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.029 132.6
CdS (mp-672) <1 0 0> <1 0 0> 0.029 319.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.029 336.2
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.029 307.2
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.031 248.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.031 319.2
C (mp-66) <1 1 1> <1 1 0> 0.033 245.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.035 212.8
AlN (mp-661) <1 0 0> <0 0 1> 0.037 280.2
AlN (mp-661) <1 0 1> <1 1 1> 0.039 249.4
WS2 (mp-224) <1 0 0> <0 0 1> 0.039 224.1
Si (mp-149) <1 1 0> <1 0 0> 0.040 212.8
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.041 245.7
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.041 212.8
LiF (mp-1138) <1 0 0> <1 0 1> 0.043 66.3
ZnO (mp-2133) <1 0 0> <1 0 1> 0.046 265.3
GaN (mp-804) <0 0 1> <0 0 1> 0.047 168.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.049 212.8
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.057 283.8
Cu (mp-30) <1 1 1> <1 1 0> 0.057 245.7
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.058 319.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.058 224.1
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.058 122.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.059 212.8
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.064 132.6
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.065 307.2
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.069 307.2
Ni (mp-23) <1 0 0> <1 0 0> 0.070 248.3
CsI (mp-614603) <1 1 0> <1 0 0> 0.071 177.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.071 354.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.071 248.3
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.071 132.6
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.071 224.1
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.072 265.3
C (mp-48) <0 0 1> <1 0 0> 0.073 319.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
37 24 28 -0 0 0
24 37 28 -0 -0 0
28 28 47 -0 -0 0
-0 0 -0 23 0 -0
0 0 -0 0 23 0
0 0 0 -0 0 7
Compliance Tensor Sij (10-12Pa-1)
55.9 -20 -21.4 0 0 0
-20 55.9 -21.4 0 0 0
-21.4 -21.4 46.5 0 0 0
0 0 0 42.7 0 0
0 0 0 0 42.7 0
0 0 0 0 0 151.9
Shear Modulus GV
13 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
2.19
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Br U
Final Energy/Atom
-5.3198 eV
Corrected Energy
-42.5587 eV
-42.5587 eV = -42.5587 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31579
  • 4070

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)