material

LiAl5O8

ID:

mp-530399

DOI:

10.17188/1263228


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
NM
Formation Energy / Atom
-3.362 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
3.52 g/cm3

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

Decomposes To
Stable
Band Gap
5.251 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
P4332 [212]
Hall
P 4acd 2ab 3
Point Group
432
Crystal System
cubic

Electronic Structure

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]
Au (mp-81) <1 1 0> <1 1 0> 0.000 270.7
InP (mp-20351) <1 0 0> <1 0 0> 0.001 319.0
C (mp-66) <1 0 0> <1 0 0> 0.001 63.8
C (mp-48) <0 0 1> <1 1 1> 0.002 110.5
AlN (mp-661) <0 0 1> <1 1 1> 0.006 110.5
Ni (mp-23) <1 0 0> <1 0 0> 0.006 319.0
BN (mp-984) <1 0 1> <1 1 0> 0.009 180.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.011 63.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.017 63.8
Ag (mp-124) <1 1 0> <1 1 0> 0.019 270.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.021 270.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.025 63.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.026 191.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.054 63.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.063 319.0
CdS (mp-672) <1 0 0> <1 0 0> 0.116 319.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.129 180.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.152 63.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.166 90.2
GaN (mp-804) <1 0 0> <1 0 0> 0.168 255.2
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.176 319.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.177 319.0
C (mp-48) <1 0 1> <1 0 0> 0.198 255.2
Au (mp-81) <1 0 0> <1 0 0> 0.210 319.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.213 255.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.220 63.8
Mg (mp-153) <1 0 0> <1 0 0> 0.222 255.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.232 255.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.240 90.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.246 110.5
BN (mp-984) <1 0 0> <1 0 0> 0.247 191.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.314 319.0
Al (mp-134) <1 0 0> <1 0 0> 0.327 63.8
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.333 127.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.333 255.2
Ag (mp-124) <1 0 0> <1 0 0> 0.343 319.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.347 90.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.354 255.2
Al (mp-134) <1 1 0> <1 1 0> 0.357 90.2
Al (mp-134) <1 1 1> <1 1 1> 0.366 110.5
C (mp-48) <1 1 0> <1 1 0> 0.369 270.7
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.370 319.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.373 63.8
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.391 270.7
GaP (mp-2490) <1 1 1> <1 0 0> 0.412 319.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.417 319.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.418 90.2
CdS (mp-672) <1 1 1> <1 0 0> 0.428 255.2
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.453 270.7
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.464 110.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
302 143 143 0 0 0
143 302 143 0 0 0
143 143 302 0 0 0
0 0 0 160 0 0
0 0 0 0 160 0
0 0 0 0 0 160
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.5 -1.5 0 0 0
-1.5 4.7 -1.5 0 0 0
-1.5 -1.5 4.7 0 0 0
0 0 0 6.3 0 0
0 0 0 0 6.3 0
0 0 0 0 0 6.3
Shear Modulus GV
128 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
114 GPa
Bulk Modulus KR
196 GPa
Shear Modulus GVRH
121 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
0.61
Poisson's Ratio
0.24

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.00000 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.16 0.00 0.00
0.00 3.16 0.00
0.00 0.00 3.16
Dielectric Tensor εij (total)
8.90 0.00 0.00
0.00 8.90 0.00
0.00 0.00 8.90
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.16
Polycrystalline dielectric constant εpoly
(total)
8.90
Refractive Index n
1.78
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn2ZnO4 (mvc-5300) 0.1705 0.090 3
NaV5O8 (mp-775626) 0.1632 0.058 3
Mn2NiO4 (mp-36843) 0.1854 0.012 3
LiFe5O8 (mp-31768) 0.1245 0.063 3
LiGa5O8 (mp-28146) 0.1043 0.000 3
Li2Co3SnO8 (mp-762214) 0.1724 0.015 4
LiVSnO4 (mp-773600) 0.1836 0.145 4
Li2Mn3FeO8 (mp-777396) 0.1843 0.002 4
Li2Ni3SnO8 (mp-765648) 0.1672 0.053 4
LiCrSnO4 (mp-774243) 0.1752 0.088 4
Co3Se4 (mp-20456) 0.2719 0.000 2
Hf3N4 (mp-755988) 0.2708 0.016 2
Zr3N4 (mp-754381) 0.2715 0.035 2
Ni3S4 (mp-1050) 0.2666 0.000 2
Ge3N4 (mp-476) 0.2712 0.109 2
Li4Mn2Fe3Co3O16 (mp-761441) 0.2658 0.078 5
Li4Cr3Ni3(TeO8)2 (mp-761407) 0.2683 0.179 5
Li4Mn3Cr3(CuO8)2 (mp-765456) 0.2496 0.069 5
Li4Cr3Cu3(SbO8)2 (mp-783908) 0.2665 0.035 5
TaTi9Al3Zn23O48 (mp-695545) 0.2551 0.054 5
Li3MnFeCo(PO4)3 (mp-764809) 0.6334 0.014 6
Li3MnFeCo(PO4)3 (mp-764869) 0.6381 0.032 6
Li3MnFeCo(PO4)3 (mp-764707) 0.6419 0.035 6
Li3MnFeCo(PO4)3 (mp-764969) 0.6371 0.057 6
Li3MnFeCo(PO4)3 (mp-764870) 0.6407 0.466 6
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: Li_sv Al O
Final Energy/Atom
-7.2624 eV
Corrected Energy
-429.1703 eV
-429.1703 eV = -406.6970 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)