material

YAlO3

ID:

mp-3792

DOI:

10.17188/1207439


Tags: Yttrium aluminate Yttrium aluminium oxide

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
-3.736 eV

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

Energy Above Hull / Atom
0.019 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
Y3Al5O12 + Y2O3
Band Gap
5.540 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
Pnma [62]
Hall
-P 2ac 2n
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 ↑ ↓

  • 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]
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.002 309.7
GaN (mp-804) <1 1 0> <0 1 0> 0.012 116.9
GaN (mp-804) <1 0 0> <0 0 1> 0.021 84.5
AlN (mp-661) <0 0 1> <0 0 1> 0.028 84.5
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.029 350.6
Ni (mp-23) <1 1 0> <0 1 0> 0.047 155.8
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.059 223.8
Al (mp-134) <1 0 0> <1 1 0> 0.067 279.7
Ni (mp-23) <1 0 0> <1 1 0> 0.088 111.9
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.092 233.7
KCl (mp-23193) <1 1 0> <0 1 0> 0.095 116.9
LiTaO3 (mp-3666) <1 0 0> <0 1 1> 0.112 144.2
TiO2 (mp-390) <1 0 1> <0 0 1> 0.120 281.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.136 225.3
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.137 194.8
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.142 160.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.144 28.2
LiF (mp-1138) <1 0 0> <1 1 0> 0.147 279.7
MgO (mp-1265) <1 1 0> <0 1 0> 0.152 77.9
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.154 140.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.162 253.4
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.162 309.7
InP (mp-20351) <1 0 0> <1 1 0> 0.176 279.7
AlN (mp-661) <1 1 0> <1 0 0> 0.179 80.3
Mg (mp-153) <1 0 0> <0 0 1> 0.182 84.5
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.185 111.9
TiO2 (mp-390) <1 1 1> <0 1 0> 0.194 272.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.202 84.5
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.203 160.6
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.204 223.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 1 0> 0.208 111.9
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.212 253.4
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.214 197.1
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.217 350.6
GaN (mp-804) <0 0 1> <0 0 1> 0.219 253.4
InSb (mp-20012) <1 0 0> <1 1 0> 0.220 223.8
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.231 140.8
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.240 187.9
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.241 84.5
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.247 281.1
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.249 84.5
GaTe (mp-542812) <1 1 0> <1 0 1> 0.249 196.2
CdTe (mp-406) <1 0 0> <1 1 0> 0.251 223.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.253 197.1
C (mp-48) <1 1 0> <0 0 1> 0.262 168.9
Si (mp-149) <1 1 0> <0 0 1> 0.270 84.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.270 84.5
C (mp-66) <1 1 0> <1 0 0> 0.271 160.6
PbS (mp-21276) <1 1 0> <0 1 0> 0.281 155.8
PbS (mp-21276) <1 1 1> <0 1 0> 0.282 311.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
288 127 118 0 0 0
127 316 133 0 0 0
118 133 355 0 0 0
0 0 0 130 0 0
0 0 0 0 94 0
0 0 0 0 0 152
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.4 -1 0 0 0
-1.4 4.2 -1.1 0 0 0
-1 -1.1 3.6 0 0 0
0 0 0 7.7 0 0
0 0 0 0 10.7 0
0 0 0 0 0 6.6
Shear Modulus GV
114 GPa
Bulk Modulus KV
191 GPa
Shear Modulus GR
109 GPa
Bulk Modulus KR
189 GPa
Shear Modulus GVRH
111 GPa
Bulk Modulus KVRH
190 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: O Al Y_sv
Final Energy/Atom
-8.3197 eV
Corrected Energy
-174.8210 eV
-174.8210 eV = -166.3935 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 99424
  • 99425
  • 99426
  • 88261
  • 167509
  • 83027
  • 83028
  • 83029
  • 4115
  • 99419
  • 99420
  • 99421
  • 99422
  • 99423

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)