material

Yb(AlSi)2
ID:

mp-10405
DOI:

10.17188/1187094

Tags: High pressure experimental phase Ytterbium aluminium silicide (1/2/2)

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
-0.318 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
4.47 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 283.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 283.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.004 283.2
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.011 223.6
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.011 193.8
BN (mp-984) <0 0 1> <0 0 1> 0.012 104.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.012 283.2
AlN (mp-661) <0 0 1> <0 0 1> 0.013 59.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.023 59.6
WS2 (mp-224) <1 1 0> <1 0 0> 0.030 234.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.031 238.5
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.034 262.7
GaTe (mp-542812) <1 0 1> <1 0 0> 0.042 292.5
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.044 223.6
WS2 (mp-224) <1 0 1> <1 0 1> 0.046 229.8
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.049 152.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.055 223.6
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.059 263.3
Ni (mp-23) <1 1 1> <0 0 1> 0.059 193.8
ZnO (mp-2133) <1 1 1> <1 1 0> 0.060 253.4
GaN (mp-804) <1 1 0> <1 0 1> 0.062 262.7
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.063 175.5
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.074 253.4
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.075 253.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.080 313.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.081 204.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.082 223.6
C (mp-48) <1 1 1> <1 0 0> 0.099 204.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.105 104.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.110 313.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.111 193.8
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.112 164.2
C (mp-66) <1 0 0> <1 1 0> 0.120 50.7
KCl (mp-23193) <1 0 0> <1 1 0> 0.122 202.7
Au (mp-81) <1 0 0> <1 0 0> 0.124 87.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.124 263.3
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.129 223.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.139 313.0
SiC (mp-11714) <1 0 1> <0 0 1> 0.142 223.6
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.142 253.4
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.147 229.8
Cu (mp-30) <1 1 0> <0 0 1> 0.156 74.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.160 193.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.161 298.1
Cu (mp-30) <1 0 0> <1 1 1> 0.162 52.8
Ag (mp-124) <1 0 0> <1 0 0> 0.165 87.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.166 193.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.168 313.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.169 175.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.174 44.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
138 44 30 -9 0 -0
44 138 30 9 -0 -0
30 30 98 0 0 -0
-9 9 0 39 -0 -0
0 -0 0 -0 39 -9
-0 -0 -0 -0 -9 47
Compliance Tensor Sij (10-12Pa-1)
8.6 -2.5 -1.8 2.5 0 0
-2.5 8.6 -1.8 -2.5 0 0
-1.8 -1.8 11.3 0 0 0
2.5 -2.5 0 26.4 0 0
0 0 0 0 26.4 4.9
0 0 0 0 4.9 22.2
Shear Modulus GV
43 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca(AlSi)2 (mp-7704) 0.0406 0.000 3
Ba(CdAs)2 (mp-8281) 0.0592 0.000 3
Ca(ZnAs)2 (mp-9571) 0.0673 0.000 3
Ca(ZnP)2 (mp-9569) 0.0482 0.000 3
Eu(AlGe)2 (mp-20151) 0.0800 0.000 3
Li8Mn(O2F)2 (mp-780086) 0.7334 0.072 4
Li6Mn(FeO3)2 (mp-764386) 0.2895 0.038 4
Li8VO5F (mp-765837) 0.7362 0.049 4
LiCaGaN2 (mp-570948) 0.7301 0.000 4
LiFeCuS2 (mp-755288) 0.2755 0.120 4
Pu2O3 (mp-908430) 0.2777 0.069 2
Bi2O3 (mp-1017552) 0.2701 0.070 2
Pu2O3 (mp-21423) 0.2437 0.067 2
Ce2O3 (mp-2721) 0.2649 0.039 2
Ce2O3 (mp-906096) 0.2765 0.039 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al Si Yb_2
Final Energy/Atom
-4.2928 eV
Corrected Energy
-21.4638 eV
-21.4638 eV = -21.4638 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 411054
Submitted by
User remarks:
  • High pressure experimental phase
  • Ytterbium aluminium silicide (1/2/2)

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)