material

YNiBi

ID:

mp-30460

DOI:

10.17188/1204868


Tags: Bismuth nickel yttrium (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
Unknown
Formation Energy / Atom
-0.676 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
8.63 g/cm3

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

Decomposes To
Stable
Band Gap
0.207 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 ↑ ↓

  • 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]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 211.1
MgO (mp-1265) <1 1 1> <1 1 1> 0.001 219.4
CdS (mp-672) <0 0 1> <1 1 1> 0.014 292.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.016 211.1
Cu (mp-30) <1 1 1> <1 1 1> 0.030 292.5
Cu (mp-30) <1 0 0> <1 0 0> 0.032 168.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.032 292.5
Ni (mp-23) <1 0 0> <1 0 0> 0.055 211.1
BN (mp-984) <1 0 1> <1 1 1> 0.057 219.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.066 337.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.066 337.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.069 211.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.089 292.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.100 292.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.111 84.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.130 211.1
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.141 219.4
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.142 179.1
SiC (mp-11714) <0 0 1> <1 1 0> 0.148 298.5
SiC (mp-7631) <0 0 1> <1 1 0> 0.149 298.5
GaN (mp-804) <0 0 1> <1 1 0> 0.165 179.1
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.165 292.5
C (mp-48) <0 0 1> <1 1 0> 0.167 238.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.168 219.4
C (mp-66) <1 1 1> <1 1 1> 0.174 292.5
C (mp-66) <1 0 0> <1 0 0> 0.186 168.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.191 179.1
Ge (mp-32) <1 0 0> <1 0 0> 0.194 168.9
CdS (mp-672) <1 1 1> <1 0 0> 0.195 211.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.198 292.5
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.208 146.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.231 337.7
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.235 146.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.260 337.7
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.261 238.8
TiO2 (mp-390) <0 0 1> <1 1 0> 0.270 298.5
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.274 298.5
TiO2 (mp-390) <1 0 1> <1 1 0> 0.283 119.4
AlN (mp-661) <1 0 1> <1 1 0> 0.293 179.1
TePb (mp-19717) <1 1 1> <1 1 1> 0.294 73.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.296 211.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.299 179.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.299 59.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.308 168.9
C (mp-66) <1 1 0> <1 0 0> 0.310 337.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.315 42.2
SiC (mp-8062) <1 1 1> <1 1 1> 0.321 292.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.324 119.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.327 238.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.335 238.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 37 37 0 0 0
37 158 37 0 0 0
37 37 158 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
7 -1.3 -1.3 0 0 0
-1.3 7 -1.3 0 0 0
-1.3 -1.3 7 0 0 0
0 0 0 24.3 0 0
0 0 0 0 24.3 0
0 0 0 0 0 24.3
Shear Modulus GV
49 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.24

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.30781 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.30781 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.30781
Piezoelectric Modulus ‖eijmax
0.17772 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
26.76 0.00 0.00
0.00 26.76 0.00
0.00 0.00 26.76
Dielectric Tensor εij (total)
29.37 -0.00 -0.00
-0.00 29.37 -0.00
-0.00 -0.00 29.36
Polycrystalline dielectric constant εpoly
(electronic contribution)
26.76
Polycrystalline dielectric constant εpoly
(total)
29.37
Refractive Index n
5.17
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Y_sv Bi
Final Energy/Atom
-6.0523 eV
Corrected Energy
-18.1568 eV
-18.1568 eV = -18.1568 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58826

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)