material

Eu(AlSi)2

ID:

mp-20595

DOI:

10.17188/1195734


Tags: Europium aluminium silicide (1/2/2)

Material Details

Final Magnetic Moment
6.894 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
-0.347 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
4.02 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
P3m1 [164]
Hall
-P 3 2"
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%)

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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 15.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.005 198.0
BN (mp-984) <1 0 1> <1 0 1> 0.007 100.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.007 106.6
CdS (mp-672) <1 0 0> <1 0 1> 0.009 200.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.009 198.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.012 45.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.014 198.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.016 198.0
C (mp-66) <1 1 1> <0 0 1> 0.022 198.0
AlN (mp-661) <1 1 1> <0 0 1> 0.022 228.4
CdS (mp-672) <0 0 1> <0 0 1> 0.023 15.2
Te2W (mp-22693) <1 1 1> <0 0 1> 0.026 228.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.030 119.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.032 228.4
ZnO (mp-2133) <1 0 1> <1 0 1> 0.033 334.8
SiC (mp-11714) <1 0 1> <0 0 1> 0.034 228.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.036 198.0
Mg (mp-153) <0 0 1> <0 0 1> 0.044 60.9
InP (mp-20351) <1 1 1> <0 0 1> 0.046 60.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.062 106.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.084 298.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.091 268.4
GaTe (mp-542812) <1 0 1> <1 0 0> 0.094 298.2
InP (mp-20351) <1 0 0> <1 0 0> 0.096 178.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.099 198.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.099 60.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.100 60.9
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.102 323.1
Ni (mp-23) <1 0 0> <1 0 0> 0.103 149.1
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.109 334.8
TePb (mp-19717) <1 0 0> <1 1 1> 0.118 215.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.119 319.8
WS2 (mp-224) <1 1 0> <1 0 0> 0.123 238.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.124 178.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.126 178.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.129 268.4
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.129 328.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.130 228.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.132 198.0
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.133 289.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.133 60.9
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.133 206.6
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.134 119.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.135 289.3
Mg (mp-153) <1 0 0> <1 0 0> 0.137 149.1
Ag (mp-124) <1 1 0> <0 0 1> 0.139 121.8
Mg (mp-153) <1 1 0> <0 0 1> 0.146 228.4
Te2W (mp-22693) <0 1 0> <1 0 0> 0.150 328.0
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.155 319.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
129 41 31 -11 0 0
41 129 31 11 0 0
31 31 93 -0 0 0
-11 11 -0 39 0 0
0 0 0 0 39 -11
0 0 0 0 -11 44
Compliance Tensor Sij (10-12Pa-1)
9.4 -2.7 -2.2 3.3 0 0
-2.7 9.4 -2.2 -3.3 0 0
-2.2 -2.2 12.2 0 0 0
3.3 -3.3 0 27.3 0 0
0 0 0 0 27.3 6.6
0 0 0 0 6.6 24.3
Shear Modulus GV
41 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Al Si Eu
Final Energy/Atom
-6.0791 eV
Corrected Energy
-30.3955 eV
-30.3955 eV = -30.3955 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 67353
  • 411055

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)