material

Eu(AlGe)2

ID:

mp-20151

DOI:

10.17188/1195294


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

Material Details

Final Magnetic Moment
-6.915 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
-0.426 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
5.18 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]
GaN (mp-804) <0 0 1> <0 0 1> 0.000 62.7
Cu (mp-30) <1 1 1> <0 0 1> 0.000 203.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.005 297.8
AlN (mp-661) <0 0 1> <0 0 1> 0.010 109.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.011 62.7
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.020 91.7
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.024 275.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.024 203.8
GaN (mp-804) <1 0 0> <1 0 0> 0.034 152.9
C (mp-48) <0 0 1> <0 0 1> 0.043 15.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.049 203.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.050 203.8
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.059 343.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.059 152.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.061 141.1
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.061 214.0
LaF3 (mp-905) <1 0 0> <1 1 0> 0.063 53.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.069 203.8
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.071 309.2
InSb (mp-20012) <1 0 0> <1 1 1> 0.073 220.9
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.077 275.2
CdTe (mp-406) <1 0 0> <1 1 1> 0.077 220.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.080 305.7
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.092 275.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.098 152.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.099 91.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.102 203.8
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.106 158.9
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.108 244.6
ZnO (mp-2133) <1 1 0> <1 0 1> 0.110 274.9
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.111 214.0
SiC (mp-11714) <1 1 1> <1 0 1> 0.115 274.9
InP (mp-20351) <1 1 0> <0 0 1> 0.117 250.8
WS2 (mp-224) <1 0 0> <1 1 0> 0.121 317.7
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.129 297.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.132 62.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.133 62.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.133 203.8
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.134 214.0
AlN (mp-661) <1 1 0> <0 0 1> 0.137 188.1
Mg (mp-153) <1 0 0> <1 0 0> 0.141 152.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.143 203.8
Si (mp-149) <1 1 1> <0 0 1> 0.152 203.8
Mg (mp-153) <1 1 0> <0 0 1> 0.152 235.1
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.157 156.8
Al (mp-134) <1 0 0> <1 1 0> 0.157 211.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.159 109.7
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.166 211.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.166 183.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.170 109.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
116 37 31 10 0 0
37 116 31 -10 0 0
31 31 89 0 0 0
10 -10 0 37 0 0
0 0 0 0 37 10
0 0 0 0 10 40
Compliance Tensor Sij (10-12Pa-1)
10.6 -2.9 -2.7 -3.7 0 0
-2.9 10.6 -2.7 3.7 0 0
-2.7 -2.7 13.1 0 0 0
-3.7 3.7 0 29.2 0 0
0 0 0 0 29.2 -7.4
0 0 0 0 -7.4 27
Shear Modulus GV
38 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Al Ge_d Eu
Final Energy/Atom
-5.8364 eV
Corrected Energy
-29.1821 eV
-29.1821 eV = -29.1821 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 411057

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)