material

DyNiBi

ID:

mp-30452

DOI:

10.17188/1204860


Tags: High pressure experimental phase Bismuth dysprosium nickel (1/1/1)

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
-0.672 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
10.49 g/cm3

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

Decomposes To
Stable
Band Gap
0.214 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
CdS (mp-672) <0 0 1> <1 1 1> 0.000 291.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.003 291.1
Ni (mp-23) <1 0 0> <1 0 0> 0.012 210.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.018 210.1
MgO (mp-1265) <1 1 1> <1 1 1> 0.026 218.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.031 291.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.039 336.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.039 336.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.043 84.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.055 210.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.066 178.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.069 210.1
C (mp-66) <1 1 1> <1 1 1> 0.088 291.1
Cu (mp-30) <1 1 1> <1 1 1> 0.092 291.1
C (mp-66) <1 0 0> <1 0 0> 0.095 168.0
Cu (mp-30) <1 0 0> <1 0 0> 0.099 168.0
Ge (mp-32) <1 0 0> <1 0 0> 0.100 168.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.102 178.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.105 291.1
BN (mp-984) <1 0 1> <1 1 1> 0.133 218.3
CdS (mp-672) <1 1 1> <1 0 0> 0.137 210.1
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.137 145.5
C (mp-48) <0 0 1> <1 1 0> 0.150 237.6
SiC (mp-11714) <0 0 1> <1 1 0> 0.174 297.1
SiC (mp-7631) <0 0 1> <1 1 0> 0.178 297.1
GaN (mp-804) <0 0 1> <1 1 0> 0.183 178.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.188 168.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.207 118.8
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.214 218.3
WS2 (mp-224) <0 0 1> <1 1 0> 0.254 178.2
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.255 178.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.255 168.0
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.255 178.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.266 178.2
AlN (mp-661) <1 0 1> <1 1 0> 0.286 178.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.287 178.2
Ni (mp-23) <1 1 0> <1 0 0> 0.288 336.1
TiO2 (mp-390) <1 0 1> <1 1 0> 0.294 118.8
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.297 145.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.343 252.1
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.349 237.6
SiC (mp-11714) <1 0 1> <1 0 0> 0.357 294.1
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.372 237.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.387 336.1
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.401 297.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.402 168.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.424 336.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.425 291.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.430 210.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.448 72.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
163 38 38 0 0 0
38 163 38 0 0 0
38 38 163 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
6.7 -1.3 -1.3 0 0 0
-1.3 6.7 -1.3 0 0 0
-1.3 -1.3 6.7 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 24
Shear Modulus GV
50 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.25

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 -0.00000 0.03822 -0.00000 0.00000
0.00000 -0.00000 0.00000 -0.00000 0.03822 -0.00000
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.03822
Piezoelectric Modulus ‖eijmax
0.03822 C/m2
Crystallographic Direction vmax
-0.57935
0.56989
-0.58273

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
25.17 -0.00 0.00
-0.00 25.17 -0.00
0.00 -0.00 25.17
Dielectric Tensor εij (total)
27.87 -0.00 0.00
-0.00 27.87 -0.00
0.00 -0.00 27.87
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.39
Polycrystalline dielectric constant εpoly
(total)
8.39
Refractive Index n
2.90
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PIr2 (mp-2082) 0.0000 0.000 2
NpH2 (mp-24285) 0.0000 0.076 2
BaF2 (mp-1029) 0.0000 0.000 2
ThO2 (mp-643) 0.0000 0.000 2
NpO2 (mp-2616) 0.0000 0.000 2
MgSnAu (mp-5549) 0.0000 0.000 3
ZnFeSb (mp-20768) 0.0000 0.471 3
ErPbAu (mp-30377) 0.0000 0.000 3
MnTePd (mp-22792) 0.0000 0.033 3
SiCN (mp-8003) 0.0000 2.221 3
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: Ni_pv Dy_3 Bi
Final Energy/Atom
-5.4317 eV
Corrected Energy
-16.2950 eV
-16.2950 eV = -16.2950 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58779
Submitted by
User remarks:
  • High pressure experimental phase
  • Bismuth dysprosium nickel (1/1/1)

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)