material

Al2SiO5

ID:

mp-4753

DOI:

10.17188/1208378


Tags: Dialuminium silicate Dialuminium silicate oxide Andalusite Dialuminium oxide silicate

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
-3.391 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
3.05 g/cm3

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

Decomposes To
Stable
Band Gap
4.836 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
Pnnm [58]
Hall
-P 2 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]
Mg (mp-153) <1 0 0> <1 0 0> 0.006 251.4
Ni (mp-23) <1 0 0> <1 0 1> 0.023 307.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.027 132.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.030 62.8
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.033 188.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.049 265.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.054 314.2
Al2O3 (mp-1143) <1 0 1> <1 1 1> 0.054 266.8
Au (mp-81) <1 0 0> <1 0 0> 0.056 314.2
Cu (mp-30) <1 1 0> <0 0 1> 0.056 353.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.059 44.2
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.066 44.2
Cu (mp-30) <1 0 0> <0 0 1> 0.067 353.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.075 62.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.077 62.8
GaN (mp-804) <1 1 0> <0 0 1> 0.079 88.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.091 251.4
Ag (mp-124) <1 0 0> <1 0 0> 0.094 314.2
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.096 188.8
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.103 153.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.106 251.4
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.123 307.4
WS2 (mp-224) <0 0 1> <1 0 1> 0.123 307.4
Mg (mp-153) <0 0 1> <1 0 1> 0.124 307.4
C (mp-48) <0 0 1> <0 1 0> 0.124 313.6
C (mp-48) <1 0 0> <1 0 1> 0.125 76.8
GaN (mp-804) <1 0 0> <1 0 1> 0.127 153.7
CsI (mp-614603) <1 1 0> <0 0 1> 0.131 88.4
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.133 251.4
Ag (mp-124) <1 1 0> <0 0 1> 0.133 265.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.143 353.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.149 314.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.150 314.2
GaN (mp-804) <0 0 1> <0 0 1> 0.153 309.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.158 62.8
InP (mp-20351) <1 0 0> <1 0 0> 0.166 314.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.166 309.5
C (mp-66) <1 0 0> <1 0 0> 0.171 62.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.180 221.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.188 314.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.201 132.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.217 309.5
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.219 314.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.221 62.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.222 62.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.225 314.2
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.226 309.5
C (mp-48) <1 1 0> <0 0 1> 0.228 132.6
Au (mp-81) <1 1 0> <0 0 1> 0.239 265.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.240 62.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
201 74 93 0 0 0
74 264 85 0 0 0
93 85 330 0 0 0
0 0 0 89 0 0
0 0 0 0 78 0
0 0 0 0 0 102
Compliance Tensor Sij (10-12Pa-1)
6.1 -1.3 -1.4 0 0 0
-1.3 4.4 -0.8 0 0 0
-1.4 -0.8 3.6 0 0 0
0 0 0 11.3 0 0
0 0 0 0 12.9 0
0 0 0 0 0 9.8
Shear Modulus GV
90 GPa
Bulk Modulus KV
144 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: O Al Si
Final Energy/Atom
-7.6521 eV
Corrected Energy
-258.9117 eV
-258.9117 eV = -244.8659 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 84613
  • 84614
  • 76936
  • 169412
  • 100395
  • 100396
  • 100397
  • 100398
  • 100399
  • 172725
  • 172726
  • 172727
  • 172728
  • 172729
  • 172730
  • 172731
  • 172732
  • 26688
  • 86340
  • 24275
  • 30677
  • 30678
  • 30679
  • 30680
  • 92634
  • 92635
  • 85743

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)