material

ErF3
ID:

mp-9371
DOI:

10.17188/1313169

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
Tags: High pressure experimental phase Erbium fluoride

Material Details

Final Magnetic Moment
-0.000 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
-4.493 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
7.48 g/cm3

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

Decomposes To
Stable
Band Gap
7.616 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

Band Structure

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

sign indicates spin ↑ ↓

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]
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.011 145.4
Te2W (mp-22693) <1 1 1> <0 1 0> 0.013 227.3
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.014 153.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.020 87.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.030 29.1
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.033 130.8
C (mp-48) <1 1 0> <0 0 1> 0.039 232.6
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.039 259.8
TePb (mp-19717) <1 1 0> <0 1 1> 0.049 305.1
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.049 204.4
Ni (mp-23) <1 1 0> <1 0 0> 0.049 210.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.052 116.3
WS2 (mp-224) <1 0 1> <0 1 0> 0.054 227.3
CsI (mp-614603) <1 1 0> <0 1 0> 0.054 259.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.055 116.3
Mg (mp-153) <0 0 1> <0 1 0> 0.056 129.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.059 203.5
GaN (mp-804) <1 1 1> <1 0 1> 0.060 153.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.061 116.3
SiC (mp-8062) <1 0 0> <1 0 1> 0.063 153.3
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.067 126.1
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.070 129.9
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.070 290.7
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.071 212.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.071 116.3
LaF3 (mp-905) <1 0 1> <1 1 0> 0.072 212.4
LiTaO3 (mp-3666) <1 0 1> <0 1 1> 0.077 305.1
Te2W (mp-22693) <0 0 1> <1 1 1> 0.079 242.2
Ag (mp-124) <1 0 0> <0 1 1> 0.081 87.2
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.081 43.6
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.082 129.9
GaTe (mp-542812) <1 0 0> <1 1 1> 0.085 181.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.088 116.3
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.088 348.8
LiNbO3 (mp-3731) <1 0 1> <0 1 1> 0.088 305.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.088 116.3
LiF (mp-1138) <1 1 0> <0 1 0> 0.089 259.8
GaTe (mp-542812) <0 0 1> <1 0 1> 0.090 153.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.090 232.6
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.094 212.4
LaF3 (mp-905) <1 0 0> <0 1 1> 0.099 217.9
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.101 129.9
WS2 (mp-224) <0 0 1> <0 1 0> 0.101 129.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.105 232.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.105 203.5
Au (mp-81) <1 0 0> <0 1 1> 0.105 87.2
KCl (mp-23193) <1 1 1> <1 1 0> 0.107 212.4
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.107 97.4
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.107 212.4
Cu (mp-30) <1 0 0> <0 0 1> 0.108 261.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
175 78 69 0 0 0
78 200 43 0 0 0
69 43 57 0 0 0
0 0 0 50 0 0
0 0 0 0 87 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
11.3 -1.8 -12.3 0 0 0
-1.8 6.2 -2.5 0 0 0
-12.3 -2.5 34 0 0 0
0 0 0 19.9 0 0
0 0 0 0 11.4 0
0 0 0 0 0 20.8
Shear Modulus GV
53 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
54 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
3.29
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaLaBr5 (mp-770392) 0.7354 0.074 3
BaLaCl5 (mp-770125) 0.7129 0.076 3
Mg6NiB (mp-1099294) 0.7278 0.239 3
BiF3 (mp-23237) 0.1474 0.000 2
SiPd3 (mp-20622) 0.6484 0.000 2
TlF3 (mp-2632) 0.6641 0.000 2
YF3 (mp-2416) 0.4437 0.000 2
PPd3 (mp-19879) 0.6423 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: F Er_3
Final Energy/Atom
-6.6999 eV
Corrected Energy
-107.1990 eV
-107.1990 eV = -107.1990 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 81411
Submitted by
User remarks:
  • High pressure experimental phase
  • Erbium fluoride

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)