material

UAl2

ID:

mp-472

DOI:

10.17188/1183483


Tags: Aluminium uranium (2/1) Aluminum uranium (2/1) Aluminium uranium (3/1) Aluminium lanthanum (2/1) High pressure experimental phase

Material Details

Final Magnetic Moment
-0.024 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.152 eV

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

Energy Above Hull / Atom
0.040 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
8.43 g/cm3

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

Decomposes To
UAl2
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
Fd3m [227]
Hall
F 4d 2 3 1d
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 238.4
SiC (mp-11714) <0 0 1> <1 0 0> 298.1
GaN (mp-804) <0 0 1> <1 0 0> 178.8
SiC (mp-7631) <0 0 1> <1 0 0> 298.1
SiC (mp-8062) <1 1 1> <1 0 0> 298.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 298.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 252.9
Al2O3 (mp-1143) <1 0 0> <1 1 0> 252.9
GaAs (mp-2534) <1 0 0> <1 0 0> 298.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 84.3
Ge (mp-32) <1 0 0> <1 0 0> 298.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 59.6
SiC (mp-7631) <1 0 1> <1 0 0> 238.4
Si (mp-149) <1 1 0> <1 1 0> 84.3
Al (mp-134) <1 1 0> <1 1 0> 252.9
Si (mp-149) <1 0 0> <1 0 0> 59.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 298.1
BN (mp-984) <1 1 0> <1 1 0> 168.6
GdScO3 (mp-5690) <0 1 0> <1 0 0> 178.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 178.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 252.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 168.6
LiF (mp-1138) <1 0 0> <1 0 0> 298.1
Au (mp-81) <1 0 0> <1 0 0> 298.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 252.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 252.9
Cu (mp-30) <1 1 0> <1 1 0> 168.6
MgO (mp-1265) <1 0 0> <1 0 0> 238.4
YAlO3 (mp-3792) <1 0 1> <1 0 0> 298.1
Ag (mp-124) <1 0 0> <1 0 0> 298.1
Cu (mp-30) <1 0 0> <1 0 0> 119.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 252.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 84.3
InSb (mp-20012) <1 1 0> <1 1 0> 252.9
GaSe (mp-1943) <0 0 1> <1 1 0> 252.9
Al (mp-134) <1 0 0> <1 0 0> 298.1
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 298.1
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 103.3
CdTe (mp-406) <1 1 0> <1 1 0> 252.9
GaP (mp-2490) <1 1 0> <1 1 0> 84.3
GaP (mp-2490) <1 0 0> <1 0 0> 59.6
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 103.3
TeO2 (mp-2125) <0 1 1> <1 0 0> 298.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 84.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 298.1
TiO2 (mp-390) <1 0 0> <1 0 0> 298.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 178.8
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 252.9
BN (mp-984) <1 1 1> <1 0 0> 238.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 59.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
178 35 35 0 0 0
35 178 35 0 0 0
35 35 178 0 0 0
0 0 0 -6 0 0
0 0 0 0 -6 0
0 0 0 0 0 -6
Compliance Tensor Sij (10-12Pa-1)
6 -1 -1 0 0 0
-1 6 -1 0 0 0
-1 -1 6 0 0 0
0 0 0 -167.7 0 0
0 0 0 0 -167.7 0
0 0 0 0 0 -167.7
Shear Modulus GV
25 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
-11 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
-16.89
Poisson's Ratio
0.46

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbNi4Au (mp-1024977) 0.0000 0.040 3
TmInCu4 (mp-1024957) 0.0028 0.000 3
GdNi4Au (mp-1077131) 0.0027 0.001 3
YbCu4Au (mp-1077165) 0.0028 0.000 3
GdInCu4 (mp-1077293) 0.0009 0.000 3
PuIr2 (mp-2840) 0.0000 0.198 2
EuAl2 (mp-20111) 0.0000 0.000 2
ThIr2 (mp-1187) 0.0000 0.000 2
YPt2 (mp-2674) 0.0000 0.000 2
LuIr2 (mp-1761) 0.0000 0.000 2
Co (mp-1072089) 0.0000 0.207 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al U
Final Energy/Atom
-6.4178 eV
Corrected Energy
-38.5065 eV
-38.5065 eV = -38.5065 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 658996
  • 609588
  • 150652
  • 150481
  • 58195
  • 609602
  • 609589
  • 609587
  • 150932
  • 602398
  • 106256
  • 609579
  • 609600
  • 609586
  • 609598
  • 603161
  • 608271
  • 609578
  • 609575
Submitted by
User remarks:
  • Aluminium uranium (2/1)
  • High pressure experimental phase

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)