material

EuF3

ID:

mp-19908

DOI:

10.17188/1195095


Tags: High pressure experimental phase Europium fluoride - alpha

Material Details

Final Magnetic Moment
24.000 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
-3.819 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
6.52 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
3.889 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 222.9
Te2Mo (mp-602) <1 0 1> <0 1 0> 222.9
NaCl (mp-22862) <1 1 0> <1 1 0> 229.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 358.5
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 168.6
MoSe2 (mp-1634) <1 0 1> <0 0 1> 209.1
TiO2 (mp-390) <1 1 0> <0 1 1> 262.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 239.0
PbS (mp-21276) <1 0 0> <0 0 1> 179.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 358.5
GaN (mp-804) <1 1 1> <0 1 1> 305.7
CdS (mp-672) <1 0 1> <1 1 0> 229.2
WS2 (mp-224) <0 0 1> <0 1 0> 159.2
MoS2 (mp-1434) <0 0 1> <0 1 0> 159.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 119.5
LiTaO3 (mp-3666) <1 1 1> <0 1 0> 127.4
KTaO3 (mp-3614) <1 1 0> <1 1 1> 323.0
InP (mp-20351) <1 0 0> <0 0 1> 179.2
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 350.3
LiF (mp-1138) <1 1 1> <0 1 0> 286.6
TiO2 (mp-2657) <1 1 1> <0 1 1> 87.3
Au (mp-81) <1 0 0> <1 0 1> 281.1
Mg (mp-153) <0 0 1> <0 1 0> 159.2
Ni (mp-23) <1 0 0> <0 0 1> 149.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 229.2
Al2O3 (mp-1143) <0 0 1> <1 0 1> 281.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 358.5
LiAlO2 (mp-3427) <1 1 1> <0 1 1> 218.3
WS2 (mp-224) <1 0 0> <1 1 0> 229.2
GaSe (mp-1943) <1 1 1> <1 0 0> 238.1
LiNbO3 (mp-3731) <1 1 0> <0 1 0> 127.4
SiO2 (mp-6930) <0 0 1> <0 1 0> 286.6
TbScO3 (mp-31119) <1 0 1> <0 1 0> 222.9
Al2O3 (mp-1143) <1 1 1> <0 1 0> 222.9
C (mp-66) <1 1 0> <1 0 0> 142.9
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 254.8
GdScO3 (mp-5690) <0 1 1> <0 1 1> 218.3
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 254.8
TbScO3 (mp-31119) <1 0 0> <1 1 0> 229.2
GaN (mp-804) <0 0 1> <0 1 0> 159.2
BN (mp-984) <1 0 0> <1 1 1> 193.8
SrTiO3 (mp-4651) <1 0 1> <0 1 1> 218.3
ZnO (mp-2133) <0 0 1> <0 0 1> 149.4
Te2Mo (mp-602) <0 0 1> <0 1 0> 222.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 239.0
TiO2 (mp-390) <0 0 1> <0 1 0> 159.2
WSe2 (mp-1821) <1 0 0> <0 1 1> 305.7
MgF2 (mp-1249) <1 0 0> <1 1 1> 129.2
Mg (mp-153) <1 1 1> <1 0 0> 333.3
MgO (mp-1265) <1 1 0> <1 0 0> 285.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
161 66 86 0 0 0
66 180 48 0 0 0
86 48 89 0 0 0
0 0 0 36 0 0
0 0 0 0 47 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
13.1 -1.7 -11.6 0 0 0
-1.7 6.7 -2 0 0 0
-11.6 -2 23.3 0 0 0
0 0 0 28 0 0
0 0 0 0 21.2 0
0 0 0 0 0 26.1
Shear Modulus GV
40 GPa
Bulk Modulus KV
92 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
1.23
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GdMnGe (mp-613677) 0.4825 0.272 3
MgNi2P (mp-17942) 0.5179 0.000 3
EuTl2Pd (mp-3891) 0.4871 0.000 3
Ba2LaCl7 (mp-756251) 0.5032 0.044 3
Ba2LaI7 (mp-755770) 0.4826 0.064 3
LiYb2InGe2 (mp-977355) 0.6371 0.000 4
Sr2LiInGe2 (mp-571617) 0.6355 0.000 4
LiCa2InGe2 (mp-570850) 0.6390 0.000 4
SmF3 (mp-7384) 0.1585 0.000 2
Al3Ni (mp-622209) 0.3903 0.000 2
In3Ir (mp-636498) 0.3983 0.003 2
HoF3 (mp-561877) 0.2872 0.000 2
TbF3 (mp-11347) 0.2094 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].

Synthesis Descriptions

Doughnut-like EuF3 aggregates were fabricated. [...]
The polycrystalline specimens EuBO3 and Gd2O3 were prepared by a solid-state reaction. Mixtures of high-purity fine powders of Eu2O3 (99.99%) and B2O3 (99.999%) were heated to 1473K in air and kept a [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition EuF3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: F Eu
Final Energy/Atom
-7.4572 eV
Corrected Energy
-119.3156 eV
-119.3156 eV = -119.3156 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 95244
Submitted by
User remarks:
  • High pressure experimental phase
  • Europium fluoride - alpha

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)