material

LaAl

ID:

mp-12684

DOI:

10.17188/1189120


Tags: Lanthanum aluminide (1/1)

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
-0.413 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
5.19 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
LiF (mp-1138) <1 1 0> <1 1 0> 0.000 70.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.001 282.8
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.002 134.4
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.002 134.4
CdS (mp-672) <1 0 1> <0 0 1> 0.004 294.2
Ge (mp-32) <1 1 0> <1 1 0> 0.006 141.4
GaP (mp-2490) <1 1 1> <0 1 0> 0.012 313.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.015 70.7
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.015 313.6
C (mp-48) <1 0 0> <0 1 0> 0.025 134.4
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.026 258.4
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.026 89.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.031 141.4
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.034 86.1
Te2W (mp-22693) <1 0 0> <0 0 1> 0.034 294.2
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.036 313.6
Si (mp-149) <1 1 1> <0 1 0> 0.041 313.6
GaP (mp-2490) <1 1 0> <0 1 1> 0.041 86.1
BN (mp-984) <0 0 1> <0 1 0> 0.042 224.0
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.045 313.6
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.049 218.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.056 141.4
AlN (mp-661) <0 0 1> <0 0 1> 0.057 294.2
BN (mp-984) <1 1 0> <0 1 0> 0.058 134.4
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.058 313.6
LiF (mp-1138) <1 0 0> <0 1 0> 0.061 134.4
KCl (mp-23193) <1 1 0> <0 1 1> 0.070 172.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.071 328.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.071 328.1
Cu (mp-30) <1 0 0> <1 0 0> 0.072 328.1
Te2W (mp-22693) <0 1 0> <0 1 0> 0.093 268.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.094 220.7
Ge (mp-32) <1 0 0> <0 1 0> 0.104 134.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.105 164.0
Mg (mp-153) <0 0 1> <1 0 0> 0.106 328.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.107 218.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.109 212.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.115 282.8
GaN (mp-804) <0 0 1> <1 0 0> 0.115 328.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.117 294.2
WS2 (mp-224) <1 0 1> <1 0 0> 0.118 273.4
C (mp-48) <1 1 0> <0 1 0> 0.124 134.4
C (mp-48) <0 0 1> <1 1 0> 0.128 212.1
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.140 86.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.140 218.7
CsI (mp-614603) <1 1 0> <0 1 1> 0.159 86.1
GaAs (mp-2534) <1 0 0> <0 1 0> 0.168 134.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.185 212.1
GaN (mp-804) <1 0 0> <1 0 0> 0.187 218.7
MgO (mp-1265) <1 0 0> <1 0 1> 0.196 91.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
113 34 20 0 0 0
34 113 27 0 0 0
20 27 92 0 0 0
0 0 0 27 0 0
0 0 0 0 37 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
9.9 -2.7 -1.4 0 0 0
-2.7 10.3 -2.4 0 0 0
-1.4 -2.4 11.9 0 0 0
0 0 0 36.8 0 0
0 0 0 0 27.2 0
0 0 0 0 0 33.7
Shear Modulus GV
34 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.24

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LuAl (mp-16507) 0.4540 0.000 2
DyAl (mp-433) 0.4633 0.000 2
TmAl (mp-16721) 0.4613 0.000 2
PrAl (mp-568417) 0.1513 0.000 2
TbAl (mp-11225) 0.4702 0.000 2
Na2SbAu (mp-7774) 0.4440 0.000 3
Na2ZnGe (mp-13520) 0.5294 0.000 3
Na2AgAs (mp-8411) 0.5102 0.000 3
Na2AgSb (mp-7392) 0.3199 0.000 3
Ca4MgAl3 (mp-640340) 0.3753 0.000 3
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
36
U Values
--
Pseudopotentials
VASP PAW: Al La
Final Energy/Atom
-4.7497 eV
Corrected Energy
-37.9979 eV
-37.9979 eV = -37.9979 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 54470

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)