material

EuCl3
ID:

mp-569895
DOI:

10.17188/1275324

Tags: Europium chloride

Material Details

Final Magnetic Moment
5.998 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-2.293 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
4.09 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/m [176]
Hall
-P 6c
Point Group
6/m
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 23148 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Al (mp-134) <1 1 1> <0 0 1> 0.000 198.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 198.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.001 198.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.002 198.1
Mg (mp-153) <1 1 1> <1 1 0> 0.003 332.7
Ni (mp-23) <1 1 1> <0 0 1> 0.003 148.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.003 198.1
AlN (mp-661) <1 0 0> <1 0 1> 0.005 235.9
C (mp-66) <1 1 1> <0 0 1> 0.005 198.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.005 198.1
CdS (mp-672) <0 0 1> <0 0 1> 0.005 198.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.006 198.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.007 346.7
BN (mp-984) <0 0 1> <0 0 1> 0.007 49.5
MgO (mp-1265) <1 1 0> <1 0 0> 0.008 128.1
CdS (mp-672) <1 0 1> <1 0 1> 0.009 294.9
PbS (mp-21276) <1 1 0> <1 0 0> 0.009 256.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.010 346.7
AlN (mp-661) <1 1 0> <1 0 0> 0.010 352.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.012 96.0
ZnO (mp-2133) <1 0 0> <1 1 0> 0.013 277.3
SiC (mp-7631) <1 0 0> <1 0 1> 0.014 235.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.014 74.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.016 160.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.019 148.6
BN (mp-984) <1 0 1> <1 1 0> 0.022 221.8
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.022 176.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.024 128.1
C (mp-48) <1 1 0> <1 1 0> 0.024 166.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.025 320.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.026 198.1
CdTe (mp-406) <1 1 0> <0 0 1> 0.031 247.6
InSb (mp-20012) <1 1 0> <0 0 1> 0.033 247.6
Cu (mp-30) <1 0 0> <1 0 0> 0.034 352.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.035 198.1
GaN (mp-804) <1 0 1> <0 0 1> 0.038 247.6
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.038 117.9
GaN (mp-804) <1 1 1> <1 1 0> 0.041 332.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.043 346.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.043 198.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.044 198.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.048 198.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.048 192.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.050 346.7
TiO2 (mp-390) <1 0 1> <1 0 0> 0.050 160.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.052 224.1
CdS (mp-672) <1 0 0> <1 0 0> 0.053 256.1
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.054 223.0
AlN (mp-661) <0 0 1> <1 0 0> 0.055 352.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.055 247.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
28 12 21 0 0 0
12 28 21 0 0 0
21 21 50 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
54.8 -9.4 -19.5 0 0 0
-9.4 54.8 -19.5 0 0 0
-19.5 -19.5 36.9 0 0 0
0 0 0 95.5 0 0
0 0 0 0 95.5 0
0 0 0 0 0 128.6
Shear Modulus GV
9 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
0.47
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgNi2P (mp-17942) 0.7457 0.000 3
ScSiPt2 (mp-13572) 0.6865 0.000 3
ErGePd2 (mp-20819) 0.7243 0.000 3
NpBr3 (mp-23166) 0.0568 0.078 2
NdCl3 (mp-23183) 0.0709 0.000 2
UCl3 (mp-23208) 0.0695 0.000 2
LaBr3 (mp-23263) 0.0655 0.000 2
CeCl3 (mp-582011) 0.0610 0.000 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: Eu Cl
Final Energy/Atom
-5.8059 eV
Corrected Energy
-50.1313 eV
Uncorrected energy = -46.4473 eV Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV Corrected energy = -50.1313 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 23148
Submitted by
User remarks:
  • Europium chloride

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)