material

YNi2
ID:

mp-1019
DOI:

10.17188/1186798

Tags: Yttrium nickel (1/2) Nickel yttrium (2/1) Nickel yttrium hydride (2/1/3) Nickel yttrium hydride (4/2/7)

Material Details

Final Magnetic Moment
0.021 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
-0.418 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.005 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
7.42 g/cm3

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

Decomposes To
Y15Ni32 + YNi
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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 105458 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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]
GaSb (mp-1156) <1 1 0> <1 1 0> 0.000 218.7
GaSb (mp-1156) <1 1 1> <1 1 1> 0.000 267.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.001 218.7
CdSe (mp-2691) <1 1 1> <1 1 1> 0.001 267.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.006 218.7
PbSe (mp-2201) <1 1 1> <1 1 1> 0.006 267.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.011 257.7
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.011 257.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.013 257.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.018 218.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.021 257.7
SiC (mp-11714) <1 1 0> <1 1 0> 0.035 218.7
Ag (mp-124) <1 1 0> <1 1 0> 0.038 72.9
Ag (mp-124) <1 1 1> <1 1 1> 0.038 89.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.039 218.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.042 206.2
C (mp-66) <1 0 0> <1 0 0> 0.045 51.5
C (mp-66) <1 1 0> <1 1 0> 0.046 72.9
C (mp-66) <1 1 1> <1 1 1> 0.047 89.3
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.052 218.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.060 89.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.063 206.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.072 89.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.073 218.7
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.074 267.8
AlN (mp-661) <1 1 0> <1 1 0> 0.087 218.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.088 218.7
SiC (mp-7631) <0 0 1> <1 1 0> 0.089 291.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.089 267.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.090 257.7
SiC (mp-11714) <0 0 1> <1 1 0> 0.091 291.6
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.093 218.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.099 154.6
Al (mp-134) <1 0 0> <1 0 0> 0.106 257.7
BN (mp-984) <0 0 1> <1 1 0> 0.108 218.7
Au (mp-81) <1 1 0> <1 1 0> 0.108 72.9
Au (mp-81) <1 1 1> <1 1 1> 0.110 89.3
GaTe (mp-542812) <1 0 1> <1 1 0> 0.112 291.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.112 206.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.119 257.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.121 51.5
BN (mp-984) <1 1 0> <1 1 1> 0.121 267.8
BN (mp-984) <1 0 0> <1 0 0> 0.137 154.6
Ni (mp-23) <1 0 0> <1 0 0> 0.140 206.2
Cu (mp-30) <1 0 0> <1 0 0> 0.144 51.5
Ni (mp-23) <1 1 0> <1 1 0> 0.145 291.6
Cu (mp-30) <1 1 0> <1 1 0> 0.149 72.9
Cu (mp-30) <1 1 1> <1 1 1> 0.151 89.3
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.166 218.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.167 291.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
169 97 97 0 0 0
97 169 97 0 0 0
97 97 169 0 0 0
0 0 0 55 0 0
0 0 0 0 55 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
10.1 -3.7 -3.7 0 0 0
-3.7 10.1 -3.7 0 0 0
-3.7 -3.7 10.1 0 0 0
0 0 0 18.1 0 0
0 0 0 0 18.1 0
0 0 0 0 0 18.1
Shear Modulus GV
48 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
121 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbNi4Au (mp-1024977) 0.0000 0.040 3
TmInCu4 (mp-1024957) 0.0028 0.000 3
GdNi4Au (mp-1077131) 0.0027 0.855 3
YbCu4Au (mp-1077165) 0.0028 0.000 3
GdInCu4 (mp-1077293) 0.0009 0.000 3
ZrCo2 (mp-1077048) 0.0000 0.000 2
ScCo2 (mp-917168) 0.0000 0.000 2
NbCr2 (mp-548) 0.0000 0.000 2
Cr2Fe (mp-1077708) 0.0000 0.311 2
YFe2 (mp-1071992) 0.0000 0.000 2
Co (mp-1072089) 0.0000 0.199 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: Y_sv Ni_pv
Final Energy/Atom
-6.4263 eV
Corrected Energy
-38.5577 eV
Uncorrected energy = -38.5577 eV Corrected energy = -38.5577 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 647057
  • 657906
  • 647082
  • 647087
  • 638399
  • 647108
  • 647056
  • 647072
  • 647086
  • 638402
  • 647092
  • 647058
  • 105459
  • 150746
  • 647083
  • 647090
  • 647099
  • 183094
  • 647088
  • 105458
Submitted by
User remarks:
  • Nickel yttrium (2/1)

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)