material

YAlO3

ID:

mp-756214

DOI:

10.17188/1290446


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
-3.710 eV

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

Energy Above Hull / Atom
0.046 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
5.23 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
4.959 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.001 171.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.002 317.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 271.4
Cu (mp-30) <1 1 1> <0 0 1> 0.011 293.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.012 171.2
ZnO (mp-2133) <1 1 0> <1 0 0> 0.017 271.4
C (mp-48) <1 0 0> <1 0 1> 0.018 288.5
GaN (mp-804) <0 0 1> <0 0 1> 0.025 171.2
CdS (mp-672) <0 0 1> <0 0 1> 0.048 293.4
Ge (mp-32) <1 1 1> <0 0 1> 0.055 171.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.069 97.8
BN (mp-984) <0 0 1> <0 0 1> 0.080 171.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.084 293.4
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.095 144.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.101 220.1
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 0.108 135.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.114 366.8
SiC (mp-7631) <1 1 0> <0 0 1> 0.116 244.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.132 293.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.132 293.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.133 293.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.134 220.1
SiC (mp-11714) <1 1 0> <1 0 0> 0.134 271.4
Al (mp-134) <1 1 0> <0 0 1> 0.141 366.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.141 171.2
Te2W (mp-22693) <1 0 1> <1 0 0> 0.143 203.5
KP(HO2)2 (mp-23959) <1 1 0> <1 0 0> 0.156 135.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.157 117.5
TiO2 (mp-390) <1 1 1> <0 0 1> 0.172 269.0
C (mp-66) <1 1 0> <1 0 0> 0.173 271.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.179 293.4
Mg (mp-153) <1 0 0> <1 0 0> 0.186 67.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.205 269.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.209 317.9
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.211 48.9
TiO2 (mp-390) <0 0 1> <1 0 1> 0.211 72.1
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.220 317.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.220 317.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.222 171.2
GaN (mp-804) <1 0 0> <1 0 0> 0.237 67.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.239 24.5
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.239 288.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.255 24.5
TePb (mp-19717) <1 1 1> <0 0 1> 0.264 73.4
BN (mp-984) <1 0 1> <1 0 0> 0.286 203.5
C (mp-48) <1 0 1> <1 0 0> 0.287 203.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.293 97.8
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.296 317.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.300 342.3
C (mp-66) <1 1 1> <0 0 1> 0.307 293.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
344 156 94 25 0 0
156 344 94 -25 0 0
94 94 352 -0 0 0
25 -25 -0 103 0 0
0 0 0 0 103 25
0 0 0 0 25 94
Compliance Tensor Sij (10-12Pa-1)
3.9 -1.7 -0.6 -1.4 0 0
-1.7 3.9 -0.6 1.4 0 0
-0.6 -0.6 3.2 0 0 0
-1.4 1.4 0 10.4 0 0
0 0 0 0 10.4 -2.8
0 0 0 0 -2.8 11.3
Shear Modulus GV
107 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
191 GPa
Shear Modulus GVRH
102 GPa
Bulk Modulus KVRH
191 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Y_sv Al O
Final Energy/Atom
-8.2927 eV
Corrected Energy
-87.1407 eV
-87.1407 eV = -82.9270 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)