material

Eu

ID:

mp-21462

DOI:

10.17188/1196919

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Europium - HP Europium

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
Non-magnetic
Formation Energy / Atom
0.023 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.023 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
Eu
Band Gap
0.021 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
We have not yet calculated a detailed bandstructure for this material

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]
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
Weighted surface energy γ
0.49 J/m2 (0.03 eV/Å2)
Weighted work function Φ
2.33 eV
Shape factor η
4.99
Surface energy anisotropy αγ
0.024
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(1011) 0.48, 0.03 2.18 0.41
(0001) 0.49, 0.03 2.67 0.09
(2021) 0.50, 0.03 2.37 0.08
(1012) 0.50, 0.03 2.47 0.24
(1120) 0.50, 0.03 2.32 0.06
(2130) 0.51, 0.03 2.31 0.05
(2131) 0.51, 0.03 2.24 0.06
(2241) 0.53, 0.03 2.22 0.00
(2132) 0.53, 0.03 2.21 0.00
(2112) 0.54, 0.03 2.15 0.00
(1121) 0.54, 0.03 2.30 0.00
(1010) 0.59, 0.04 2.08 0.00

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

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -10.257 43.640 0.784 2.424
pack_evans_james -10.257 43.640 0.087 2.145
vinet -10.258 43.631 0.790 3.249
tait -10.258 43.620 0.088 4.228
birch_euler -10.258 43.630 0.099 -0.819
pourier_tarantola -10.258 43.631 0.015 1.163
birch_lagrange -10.259 43.635 0.053 5.023
murnaghan -10.257 43.662 0.086 2.079
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMg14Cd (mp-1026799) 0.0285 0.013 3
NaMg14Cd (mp-1026653) 0.0314 0.033 3
LiMg14Sn (mp-1028268) 0.0266 0.015 3
LiMg14Sb (mp-1026789) 0.0344 0.044 3
NaMg6Cd (mp-1017287) 0.0341 0.058 3
Cr8Ni50Mo15W2 (mp-767372) 0.2663 0.030 4
CrFeCoNi (mp-1012640) 0.1920 0.060 4
CrFeCoNi (mp-1096923) 0.4042 0.132 4
CaAc3 (mp-983567) 0.0125 0.049 2
Ac3Yb (mp-972002) 0.0048 0.038 2
CoRe3 (mp-865960) 0.0093 0.000 2
Tc3Ni (mp-867357) 0.0066 0.000 2
MgGa2 (mp-1094629) 0.0009 0.059 2
Co (mp-987206) 0.0135 0.004 1
Tc (mp-113) 0.0164 0.000 1
Co (mp-54) 0.0111 0.000 1
Na (mp-10172) 0.0123 0.000 1
Cs (mp-11832) 0.0124 0.007 1
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: Eu
Final Energy/Atom
-10.2699 eV
Corrected Energy
-20.5399 eV
-20.5399 eV = -20.5399 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 604034
  • 53423
  • 604152
Submitted by
User remarks:
  • High pressure experimental phase
  • Europium

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)