material

Y2Zn17
ID:

mp-17639
DOI:

10.17188/1192602

Tags: Yttrium zinc (2/17)

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
NM
Formation Energy / Atom
-0.250 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
6.96 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 104239 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]
Ag (mp-124) <1 1 1> <0 0 1> 0.005 209.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.008 209.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.008 209.2
GaN (mp-804) <0 0 1> <0 0 1> 0.010 279.0
Ni (mp-23) <1 1 1> <0 0 1> 0.023 279.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.030 209.2
Au (mp-81) <1 1 1> <0 0 1> 0.036 209.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.039 279.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.040 209.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.045 209.2
Si (mp-149) <1 1 1> <0 0 1> 0.047 209.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.052 209.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.057 69.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.061 279.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.077 118.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.080 279.0
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.103 279.0
Cu (mp-30) <1 1 0> <0 0 1> 0.116 279.0
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.127 118.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.128 69.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.136 69.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.141 69.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.143 69.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.148 279.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.163 118.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.167 237.4
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.184 279.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.195 69.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.232 279.0
PbSe (mp-2201) <1 1 0> <0 0 1> 0.247 279.0
GaSb (mp-1156) <1 1 0> <0 0 1> 0.293 279.0
CdSe (mp-2691) <1 1 0> <0 0 1> 0.334 279.0
Cu (mp-30) <1 1 1> <0 0 1> 0.334 69.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.534 237.4
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.565 279.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.582 209.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.589 209.2
InAs (mp-20305) <1 1 0> <0 0 1> 0.598 279.0
Te2W (mp-22693) <0 1 0> <0 0 1> 0.603 279.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.659 139.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.695 118.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.702 69.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.796 69.7
KCl (mp-23193) <1 1 0> <0 0 1> 0.808 279.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.876 69.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 1.279 69.7
InAs (mp-20305) <1 1 1> <0 0 1> 1.332 69.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 1.766 209.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
150 55 39 -2 0 0
55 150 39 2 0 0
39 39 160 0 0 0
-2 2 0 49 0 0
0 0 0 0 49 -2
0 0 0 0 -2 48
Compliance Tensor Sij (10-12Pa-1)
7.9 -2.6 -1.3 0.4 0 0
-2.6 7.9 -1.3 -0.4 0 0
-1.3 -1.3 6.9 0 0 0
0.4 -0.4 0 20.4 0 0
0 0 0 0 20.4 0.9
0 0 0 0 0.9 21
Shear Modulus GV
51 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sm2Cr2Fe15 (mp-3890) 0.7254 0.210 3
Nd2Zn15Ge2 (mp-542178) 0.4304 0.046 3
Ce2Al2Co15 (mp-16484) 0.7074 0.040 3
Ho2Zn17 (mp-30713) 0.0302 0.000 2
Tb2Zn17 (mp-568012) 0.0137 0.000 2
Er2Zn17 (mp-30963) 0.0448 0.000 2
Dy2Zn17 (mp-30964) 0.0131 0.000 2
Gd2Zn17 (mp-570143) 0.0406 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: Y_sv Zn
Final Energy/Atom
-2.0571 eV
Corrected Energy
-39.0851 eV
Uncorrected energy = -39.0851 eV Corrected energy = -39.0851 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 104239
  • 653467
Submitted by
User remarks:
  • Yttrium zinc (2/17)

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)