material

EuAlO3

ID:

mp-21455

DOI:

10.17188/1196911


Tags: Europium aluminate

Material Details

Final Magnetic Moment
23.999 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
-3.334 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
7.02 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
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]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.000 227.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.001 113.7
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.001 190.9
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 0> 0.002 160.9
InP (mp-20351) <1 0 0> <0 0 1> 0.002 142.1
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.002 344.8
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.003 98.5
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.010 255.8
Cu (mp-30) <1 1 1> <0 1 1> 0.011 295.6
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.021 295.6
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.021 295.6
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.022 295.6
SiC (mp-11714) <1 0 0> <0 1 0> 0.026 281.6
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.029 344.8
ZnO (mp-2133) <1 1 0> <0 1 0> 0.034 120.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.034 255.8
InAs (mp-20305) <1 1 0> <0 1 0> 0.040 160.9
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.044 113.7
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.052 160.9
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.062 227.4
SiC (mp-11714) <0 0 1> <0 1 1> 0.069 49.3
SiC (mp-7631) <0 0 1> <0 1 1> 0.077 49.3
TePb (mp-19717) <1 1 0> <0 1 0> 0.078 120.7
C (mp-66) <1 1 0> <0 1 0> 0.081 160.9
TePb (mp-19717) <1 1 1> <0 1 1> 0.082 147.8
C (mp-66) <1 0 0> <0 0 1> 0.086 113.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.090 255.8
SiC (mp-8062) <1 1 0> <0 1 0> 0.093 80.5
SiC (mp-7631) <1 1 0> <0 1 0> 0.095 80.5
SiC (mp-8062) <1 1 1> <0 1 1> 0.097 98.5
SiC (mp-11714) <1 1 0> <0 1 0> 0.098 160.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.112 255.8
GaN (mp-804) <0 0 1> <0 1 1> 0.119 344.8
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.122 190.9
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.125 241.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.133 142.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.135 142.1
Mg (mp-153) <1 0 1> <0 1 0> 0.160 281.6
CdS (mp-672) <0 0 1> <0 1 1> 0.162 295.6
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.175 40.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.180 199.0
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.180 160.9
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.185 56.9
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.191 321.9
Ni (mp-23) <1 1 1> <0 1 0> 0.192 321.9
BN (mp-984) <1 1 1> <0 1 0> 0.220 201.2
CdSe (mp-2691) <1 1 0> <0 1 0> 0.222 160.9
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.228 254.5
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.230 255.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.246 28.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
316 125 83 0 0 0
125 294 119 0 0 0
83 119 313 0 0 0
0 0 0 126 0 0
0 0 0 0 86 0
0 0 0 0 0 125
Compliance Tensor Sij (10-12Pa-1)
3.9 -1.4 -0.5 0 0 0
-1.4 4.6 -1.4 0 0 0
-0.5 -1.4 3.8 0 0 0
0 0 0 8 0 0
0 0 0 0 11.7 0
0 0 0 0 0 8
Shear Modulus GV
107 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
103 GPa
Bulk Modulus KR
175 GPa
Shear Modulus GVRH
105 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.17
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 Eu
Final Energy/Atom
-8.6854 eV
Corrected Energy
-182.1353 eV
-182.1353 eV = -173.7078 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 109353

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)