material

YNi3
ID:

mp-569196
DOI:

10.17188/1274976

Tags: Nickel yttrium (3/1) Nickel yttrium hydride (3/1/4) Nickel yttrium hydride (3/1/1)

Material Details

Final Magnetic Moment
0.341 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.395 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
7.60 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 105461 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
SiC (mp-11714) <0 0 1> <0 0 1> 0.003 256.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.005 256.5
Ni (mp-23) <1 1 1> <0 0 1> 0.005 21.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.008 192.4
Ni (mp-23) <1 0 0> <0 0 1> 0.023 235.1
Al (mp-134) <1 0 0> <0 0 1> 0.026 342.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.027 342.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.029 320.6
GaN (mp-804) <1 1 1> <0 0 1> 0.038 213.7
C (mp-48) <1 0 0> <0 0 1> 0.046 192.4
Al (mp-134) <1 1 1> <0 0 1> 0.051 85.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.057 85.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.058 85.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.059 277.9
Mg (mp-153) <1 1 1> <0 0 1> 0.076 213.7
AlN (mp-661) <1 0 0> <0 0 1> 0.089 171.0
AlN (mp-661) <1 1 0> <1 0 0> 0.093 242.2
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.096 277.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.110 85.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.115 277.9
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.116 245.9
PbS (mp-21276) <1 1 0> <0 0 1> 0.119 256.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.122 277.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.125 85.5
C (mp-48) <0 0 1> <0 0 1> 0.126 21.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.126 256.5
BN (mp-984) <0 0 1> <0 0 1> 0.128 149.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.135 342.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.139 342.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.148 277.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.168 299.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.172 277.9
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.178 277.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.187 277.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.188 277.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.188 277.9
Al (mp-134) <1 1 0> <0 0 1> 0.196 342.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.201 342.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.203 363.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.212 342.0
TiO2 (mp-390) <1 0 1> <0 0 1> 0.247 320.6
SiC (mp-11714) <1 0 0> <0 0 1> 0.256 342.0
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.257 171.0
SiC (mp-8062) <1 1 0> <0 0 1> 0.263 106.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.273 277.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.287 277.9
Mg (mp-153) <0 0 1> <0 0 1> 0.298 277.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.300 106.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.307 21.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.316 192.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
204 106 89 9 0 0
106 204 89 -9 0 0
89 89 214 0 0 0
9 -9 0 51 0 0
0 0 0 0 51 9
0 0 0 0 9 49
Compliance Tensor Sij (10-12Pa-1)
7.4 -3.1 -1.7 -1.9 0 0
-3.1 7.4 -1.7 1.9 0 0
-1.7 -1.7 6.1 0 0 0
-1.9 1.9 0 20.2 0 0
0 0 0 0 20.2 -3.8
0 0 0 0 -3.8 21
Shear Modulus GV
53 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbAl2Cu (mp-977428) 0.3486 0.000 3
Gd3Al7Ag2 (mp-637182) 0.3323 0.000 3
GdMg2Ni9 (mp-567249) 0.3762 0.451 3
CaMg2Ni9 (mp-12695) 0.3503 0.013 3
Ca3Al7Ag2 (mp-11430) 0.3114 0.000 3
HoNi3 (mp-2042) 0.0354 0.000 2
ErNi3 (mp-1095554) 0.0416 0.000 2
YIr3 (mp-1095497) 0.0804 0.020 2
ErNi3 (mp-1051) 0.0467 0.000 2
SmNi3 (mp-1095619) 0.0504 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 Ni_pv
Final Energy/Atom
-6.3468 eV
Corrected Energy
-76.1611 eV
-76.1611 eV = -76.1611 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 647104
  • 638400
  • 647052
  • 105461
  • 638403
  • 647074
  • 647061
  • 647095
  • 647067
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User remarks:
  • Nickel yttrium (3/1)

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)