material

GdAlO3

ID:

mp-5223

DOI:

10.17188/1263150


Tags: Gadolinium aluminate Gadolinium aluminium oxide Aluminium gadolinium oxide

Material Details

Final Magnetic Moment
28.000 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
-3.702 eV

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

Energy Above Hull / Atom
0.009 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
7.24 g/cm3

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

Decomposes To
Gd3Al5O12 + Gd2O3
Band Gap
3.238 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]
LiF (mp-1138) <1 0 0> <1 1 0> 0.005 283.0
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.018 226.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 1 0> 0.018 113.2
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.027 283.0
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.038 341.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.040 255.5
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.044 189.9
Cu (mp-30) <1 1 1> <0 1 1> 0.057 292.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.063 28.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.068 255.5
ZnO (mp-2133) <0 0 1> <0 1 1> 0.078 292.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.079 255.5
InP (mp-20351) <1 0 0> <0 0 1> 0.090 141.9
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.099 56.6
GaN (mp-804) <1 0 0> <0 0 1> 0.099 85.2
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.109 63.3
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> 0.119 113.2
BN (mp-984) <1 0 1> <0 0 1> 0.122 340.6
SiC (mp-11714) <0 0 1> <1 0 1> 0.122 49.3
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.125 28.4
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.127 341.6
SiC (mp-7631) <0 0 1> <1 0 1> 0.131 49.3
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.134 226.4
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.136 253.2
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.136 97.6
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.139 312.2
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.141 158.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 0> 0.142 158.8
Ni (mp-23) <1 1 0> <0 1 0> 0.143 158.8
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.146 85.2
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.154 292.8
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.156 357.2
C (mp-66) <1 0 0> <1 1 0> 0.190 113.2
NaCl (mp-22862) <1 1 1> <0 1 1> 0.190 341.6
YAlO3 (mp-3792) <0 1 1> <0 1 1> 0.197 48.8
ZnO (mp-2133) <1 1 0> <0 1 0> 0.199 119.1
SiC (mp-11714) <1 0 0> <0 1 0> 0.208 277.8
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.211 292.8
LiTaO3 (mp-3666) <1 0 0> <0 1 1> 0.212 146.4
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.213 292.8
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.223 282.4
Mg (mp-153) <1 0 0> <0 0 1> 0.242 85.2
BN (mp-984) <0 0 1> <0 1 0> 0.244 198.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.264 369.0
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.272 238.1
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.276 39.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.277 255.5
AlN (mp-661) <1 0 1> <0 1 0> 0.284 198.5
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.288 121.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.290 226.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
275 119 111 0 0 0
119 309 137 0 0 0
111 137 356 0 0 0
0 0 0 129 0 0
0 0 0 0 90 0
0 0 0 0 0 143
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.4 -0.9 0 0 0
-1.4 4.3 -1.2 0 0 0
-0.9 -1.2 3.6 0 0 0
0 0 0 7.8 0 0
0 0 0 0 11.1 0
0 0 0 0 0 7
Shear Modulus GV
111 GPa
Bulk Modulus KV
186 GPa
Shear Modulus GR
106 GPa
Bulk Modulus KR
183 GPa
Shear Modulus GVRH
108 GPa
Bulk Modulus KVRH
185 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 Gd
Final Energy/Atom
-9.8112 eV
Corrected Energy
-204.6516 eV
-204.6516 eV = -196.2241 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59848
  • 150348
  • 150349
  • 150350
  • 150351
  • 150352
  • 150353
  • 150354
  • 150355
  • 249020

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)