material

LaAlO3

ID:

mp-2920

DOI:

10.17188/1203574


Tags: Lanthanum aluminate - LT Lanthanum aluminate - LP Lanthanum aluminate Lanthanum aluminate - strained

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
-3.740 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
6.37 g/cm3

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

Decomposes To
Stable
Band Gap
4.019 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

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%)

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]
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 76.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.002 76.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.006 177.5
AlN (mp-661) <0 0 1> <0 0 1> 0.006 25.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.009 304.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.038 123.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.051 123.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.063 76.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.064 304.3
CdS (mp-672) <1 0 0> <1 0 0> 0.071 142.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.074 214.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.075 177.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.084 202.9
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.106 123.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.118 247.2
C (mp-48) <0 0 1> <0 0 1> 0.119 101.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.121 247.2
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.135 214.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.138 279.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.139 123.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.140 285.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.162 142.7
Mg (mp-153) <0 0 1> <0 0 1> 0.166 329.7
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.176 151.5
SiC (mp-11714) <1 1 1> <0 0 1> 0.194 279.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.232 101.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.236 247.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.238 329.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.240 214.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.257 76.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.258 329.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.265 25.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.280 253.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.281 25.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.287 227.2
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.287 214.1
AlN (mp-661) <1 1 0> <1 0 0> 0.295 214.1
Mg (mp-153) <1 0 1> <0 0 1> 0.334 279.0
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.336 303.0
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.345 151.5
Mg (mp-153) <1 1 0> <1 0 0> 0.375 142.7
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.387 142.7
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.393 214.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.405 177.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.419 304.3
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.437 329.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.444 71.4
BN (mp-984) <1 0 0> <0 0 1> 0.445 329.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.448 329.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.448 202.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
320 114 96 27 0 0
114 320 96 -27 0 0
96 96 380 -0 0 0
27 -27 -0 102 0 0
0 0 0 0 102 27
0 0 0 0 27 103
Compliance Tensor Sij (10-12Pa-1)
3.9 -1.3 -0.7 -1.4 0 0
-1.3 3.9 -0.7 1.4 0 0
-0.7 -0.7 3 0 0 0
-1.4 1.4 0 10.5 0 0
0 0 0 0 10.5 -2.8
0 0 0 0 -2.8 10.4
Shear Modulus GV
109 GPa
Bulk Modulus KV
181 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
181 GPa
Shear Modulus GVRH
105 GPa
Bulk Modulus KVRH
181 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: O Al La
Final Energy/Atom
-8.0149 eV
Corrected Energy
-84.3631 eV
-84.3631 eV = -80.1494 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
5.31 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
5.31 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
7.08 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
7.08 eV
derivative discontinuity
functional
GLLB-SC
1.77 eV

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ICSD IDs
  • 164509
  • 92554
  • 92555
  • 92556
  • 92557
  • 92558
  • 90522
  • 90523
  • 90524
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  • 90537
  • 90539
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  • 90543
  • 90544
  • 90545
  • 90546
  • 164510
  • 164511
  • 164508
  • 180415
  • 164507
  • 180175
  • 182612
  • 182613
  • 182614
  • 182615
  • 182616
  • 153821
  • 153822
  • 153823
  • 153824
  • 153825
  • 153826
  • 153827
  • 153828
  • 153829
  • 153830
  • 92521
  • 92522
  • 92523
  • 74494
  • 164506

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)