material

Dy
ID:

mp-10658
DOI:

10.17188/1187265

Tags: High pressure experimental phase Dysprosium - HP Dysprosium

Material Details

Final Magnetic Moment
0.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
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
8.55 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 52518 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split 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]
LaAlO3 (mp-2920) <1 0 0> <1 0 0> -0.033 275.6
CdSe (mp-2691) <1 1 0> <1 1 0> -0.033 159.1
ZnTe (mp-2176) <1 1 0> <1 1 0> -0.012 159.1
InAs (mp-20305) <1 1 0> <1 1 0> -0.010 159.1
Te2Mo (mp-602) <1 0 0> <1 0 0> -0.000 275.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 33.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.000 210.0
Ag (mp-124) <1 1 1> <0 0 1> 0.000 210.0
SiC (mp-7631) <1 0 0> <0 0 1> 0.000 187.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 33.2
SiC (mp-11714) <1 0 0> <0 0 1> 0.000 187.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 33.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 210.0
Au (mp-81) <1 1 1> <0 0 1> 0.000 210.0
C (mp-48) <0 0 1> <0 0 1> 0.001 99.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 11.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.001 210.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.001 77.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.002 210.0
Si (mp-149) <1 1 1> <0 0 1> 0.003 210.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.003 210.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.003 342.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.004 77.4
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.004 287.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.004 77.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.005 77.4
ZnO (mp-2133) <1 1 1> <0 0 1> 0.006 187.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.007 210.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.007 210.0
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.008 121.6
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.008 298.4
AlN (mp-661) <0 0 1> <0 0 1> 0.009 33.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.009 210.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.010 265.2
Ge (mp-32) <1 1 1> <0 0 1> 0.010 176.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.010 265.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.011 143.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.011 77.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.011 77.4
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.013 187.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.013 176.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.014 44.2
Cu (mp-30) <1 1 1> <0 0 1> 0.014 210.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.014 265.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.015 176.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.015 176.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.016 265.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.016 176.8
Mg (mp-153) <1 1 1> <0 0 1> 0.017 154.7
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.017 121.6
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
1.01 J/m2 (0.06 eV/Å2)
Weighted work function Φ
2.98 eV
Shape factor η
5.31
Surface energy anisotropy αγ
0.014
Miller Indices
(hklm) 		Surface Energy
(J/m2, eV/Å2) 		Work Function
(eV) 		Area Fraction Slab
(CIF)
(1012) 1.00, 0.06 2.95 0.61
(0001) 1.01, 0.06 3.16 0.25
(1120) 1.03, 0.06 2.89 0.06
(2131) 1.04, 0.07 2.69 0.06
(2241) 1.06, 0.07 2.55 0.00
(1121) 1.06, 0.07 2.68 0.00
(2132) 1.07, 0.07 2.56 0.00
(2130) 1.07, 0.07 2.55 0.00
(1010) 1.08, 0.07 2.90 0.00
(2112) 1.08, 0.07 2.55 0.01
(2021) 1.09, 0.07 2.84 0.00
(1011) 1.14, 0.07 2.65 0.00

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
79 23 20 5 0 0
23 79 20 -5 0 0
20 20 85 0 0 0
5 -5 0 24 0 0
0 0 0 0 24 5
0 0 0 0 5 28
Compliance Tensor Sij (10-12Pa-1)
14.6 -3.8 -2.5 -3.6 0 0
-3.8 14.6 -2.5 3.6 0 0
-2.5 -2.5 12.9 0 0 0
-3.6 3.6 0 43.4 0 0
0 0 0 0 43.4 -7.3
0 0 0 0 -7.3 36.8
Shear Modulus GV
27 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.23

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -4.602 31.571 2.306 2.696
pack_evans_james -4.602 31.571 0.256 2.237
vinet -4.603 31.565 2.325 3.381
tait -4.603 31.556 0.259 4.321
birch_euler -4.603 31.563 0.291 -0.730
pourier_tarantola -4.603 31.566 0.043 1.246
birch_lagrange -4.605 31.577 0.155 5.071
murnaghan -4.602 31.585 0.252 2.173
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.2181 0.028 4
CrFeCoNi (mp-1012640) 0.2435 0.065 4
CrFeCoNi (mp-1096923) 0.3626 0.193 4
Mg3In (mp-697180) 0.0501 0.004 2
MgAu3 (mp-30408) 0.0954 0.000 2
HfPd3 (mp-11453) 0.0608 0.000 2
ZrPd3 (mp-30842) 0.0752 0.000 2
HfPt3 (mp-11456) 0.0714 0.000 2
Gd (mp-1076915) 0.0083 0.020 1
Na (mp-973198) 0.0072 0.008 1
Tm (mp-1018122) 0.0065 0.000 1
Lu (mp-973571) 0.0153 0.001 1
Sm (mp-86) 0.0083 0.001 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: Dy_3
Final Energy/Atom
-4.6068 eV
Corrected Energy
-13.8204 eV
-13.8204 eV = -13.8204 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 52518
  • 629537
  • 629540
Submitted by
User remarks:
  • Dysprosium - HP

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)