material

Eu

ID:

mp-21462

DOI:

10.17188/1196919

Warnings: [?]
  1. Volume change > 20.0%

Tags: Europium Europium - HP

Material Details

Final Magnetic Moment
15.277 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
0.000 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
5.45 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Ag (mp-124) <1 1 1> <0 0 1> 0.000 270.0
GaN (mp-804) <0 0 1> <0 0 1> 0.001 170.5
InP (mp-20351) <1 1 1> <0 0 1> 0.001 184.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.001 99.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.003 227.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.005 227.4
CdS (mp-672) <0 0 1> <0 0 1> 0.005 184.7
GaN (mp-804) <1 1 0> <1 0 0> 0.006 263.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.006 56.8
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.006 329.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.006 270.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.008 184.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.008 227.4
BN (mp-984) <0 0 1> <0 0 1> 0.010 170.5
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.012 329.6
Cu (mp-30) <1 1 1> <0 0 1> 0.012 270.0
C (mp-48) <0 0 1> <0 0 1> 0.013 99.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.013 113.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.014 270.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.015 56.8
Al (mp-134) <1 0 0> <0 0 1> 0.019 113.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.023 270.0
BN (mp-984) <1 1 1> <1 0 1> 0.028 239.7
SiC (mp-11714) <1 1 0> <1 1 0> 0.029 274.2
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.030 209.8
Si (mp-149) <1 1 0> <1 0 1> 0.032 209.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.035 184.7
Ge (mp-32) <1 1 1> <0 0 1> 0.037 56.8
AlN (mp-661) <1 0 0> <0 0 1> 0.038 142.1
TiO2 (mp-390) <1 1 1> <0 0 1> 0.039 326.8
Ni (mp-23) <1 0 0> <0 0 1> 0.040 99.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.042 56.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.042 182.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.044 270.0
SiC (mp-8062) <1 1 0> <1 1 1> 0.044 191.4
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.045 89.9
SiC (mp-11714) <1 1 1> <0 0 1> 0.045 326.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.048 184.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.048 127.9
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.054 284.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.054 227.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.059 184.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.061 79.2
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.064 319.9
BN (mp-984) <1 0 0> <1 0 1> 0.066 209.8
SiC (mp-11714) <1 0 1> <0 0 1> 0.068 227.4
C (mp-66) <1 1 1> <0 0 1> 0.068 270.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.068 227.4
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.069 227.4
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.069 329.6
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(1011) 0.48, 0.03 0.41
(0001) 0.49, 0.03 0.09
(2021) 0.50, 0.03 0.08
(1012) 0.50, 0.03 0.24
(1120) 0.50, 0.03 0.06
(2130) 0.51, 0.03 0.05
(2131) 0.51, 0.03 0.06
(2241) 0.53, 0.03 0.00
(2132) 0.53, 0.03 0.00
(2112) 0.54, 0.03 0.00
(1121) 0.54, 0.03 0.00
(1010) 0.59, 0.04 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.49, 0.03

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
27 9 4 -0 0 0
9 27 4 -0 -0 0
4 4 30 0 -0 0
0 -0 0 10 0 0
-0 0 -0 0 10 -0
0 0 0 0 -0 9
Compliance Tensor Sij (10-12Pa-1)
42.8 -13.7 -3.8 0 0 0
-13.7 42.8 -3.8 0 0 0
-3.8 -3.8 34.8 0 0 0
0 0 0 103.5 0 0
0 0 0 0 103.5 0
0 0 0 0 0 113.1
Shear Modulus GV
10 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Eu
Final Energy/Atom
-10.3116 eV
Corrected Energy
-20.6232 eV
-20.6232 eV = -20.6232 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 604152
  • 604034
  • 53423

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)