material

Al

ID:

mp-134

DOI:

10.17188/1189564


Tags: High pressure experimental phase Aluminium Aluminium - FCC Aluminum

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
Non-magnetic
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
2.72 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
Fm3m [225]
Hall
-F 4 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 ↑ ↓

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Si (mp-149) <1 1 0> <1 1 0> 0.000 253.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.000 197.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.000 212.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.000 253.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 130.5
Cu (mp-30) <1 0 0> <1 0 0> 0.002 65.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.004 81.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.007 197.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.007 16.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.008 23.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.008 28.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.008 230.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.009 197.8
C (mp-48) <0 0 1> <1 1 1> 0.011 84.8
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.012 197.8
GaSe (mp-1943) <0 0 1> <1 1 1> 0.012 113.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.013 28.3
Ni (mp-23) <1 1 0> <1 1 0> 0.016 69.2
Ni (mp-23) <1 1 1> <1 1 1> 0.017 84.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.022 244.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.023 32.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.024 46.1
CdS (mp-672) <0 0 1> <1 1 1> 0.025 197.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.029 146.8
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.030 115.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.031 207.6
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.031 309.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.035 46.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.037 184.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.037 46.1
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.038 299.9
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.040 230.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.042 277.3
C (mp-48) <1 0 0> <1 0 0> 0.045 309.9
Mg (mp-153) <0 0 1> <1 1 1> 0.046 113.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.047 130.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.049 184.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.051 253.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.052 32.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.054 46.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.058 97.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.062 326.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.062 184.6
Mg (mp-153) <1 0 1> <1 1 0> 0.063 323.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.064 46.1
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.066 309.9
CdS (mp-672) <1 0 1> <1 1 0> 0.066 161.5
SiC (mp-7631) <1 0 0> <1 0 0> 0.070 326.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.074 146.8
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.076 130.5
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
0.83 J/m2 (0.05 eV/Å2)
Weighted work function Φ
4.04 eV
Shape factor η
5.29
Surface energy anisotropy αγ
0.066
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(111) 0.80, 0.05 4.01 0.76
(322) 0.90, 0.06 4.06 0.00
(332) 0.91, 0.06 3.91 0.00
(100) 0.92, 0.06 4.16 0.22
(221) 0.95, 0.06 3.96 0.00
(331) 0.96, 0.06 3.88 0.00
(321) 0.96, 0.06 4.05 0.01
(311) 0.98, 0.06 3.89 0.00
(110) 0.98, 0.06 4.00 0.00
(211) 0.98, 0.06 4.09 0.00
(310) 0.99, 0.06 4.08 0.01
(320) 1.01, 0.06 4.02 0.00
(210) 1.02, 0.06 4.15 0.00

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
104 73 73 0 0 0
73 104 73 0 0 0
73 73 104 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
22.9 -9.4 -9.4 0 0 0
-9.4 22.9 -9.4 0 0 0
-9.4 -9.4 22.9 0 0 0
0 0 0 31.4 0 0
0 0 0 0 31.4 0
0 0 0 0 0 31.4
Shear Modulus GV
25 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
0.65
Poisson's Ratio
0.37

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -3.743 16.493 4.266 6.693
pack_evans_james -3.743 16.494 0.472 3.565
vinet -3.744 16.480 4.347 5.486
tait -3.744 16.480 0.478 5.721
birch_euler -3.743 16.490 0.535 0.583
pourier_tarantola -3.745 16.473 0.083 2.657
birch_lagrange -3.749 16.475 0.309 6.313
murnaghan -3.742 16.513 0.461 3.408
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
CuPt7 (mp-12608) 0.0000 0.000 2
SbPt7 (mp-1030) 0.0000 0.007 2
Tm3P (mp-971958) 0.0000 0.499 2
LiPt7 (mp-30765) 0.0000 0.000 2
Ca7Ge (mp-10008) 0.0000 0.235 2
Ta (mp-6986) 0.0000 0.246 1
Ti (mp-6985) 0.0000 0.063 1
Ni (mp-23) 0.0000 0.000 1
Pd (mp-2) 0.0000 0.000 1
Fe (mp-150) 0.0000 0.148 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
Final Energy/Atom
-3.7481 eV
Corrected Energy
-3.7481 eV
-3.7481 eV = -3.7481 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 53774
  • 44321
  • 606000
  • 240129
  • 606006
  • 191766
  • 426922
  • 43492
  • 53773
  • 606004
  • 64700
  • 182727
  • 77363
  • 52255
  • 606001
  • 606003
  • 150692
  • 166867
  • 53772
  • 52611
  • 43423
  • 53775
  • 606007
  • 44713
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminum

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)