material

YAl4Ni

ID:

mp-3602

DOI:

10.17188/1207115


Tags: Yttrium nickel aluminide (1/1/4) Aluminium nickel yttrium (4/1/1)

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
-0.552 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
4.08 g/cm3

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

Decomposes To
Stable
Band Gap
0.093 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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]
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.004 250.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.014 102.3
Si (mp-149) <1 0 0> <1 0 1> 0.021 120.0
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.023 120.0
SiC (mp-7631) <1 0 1> <1 0 1> 0.025 240.0
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.026 322.9
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.033 242.2
ZnO (mp-2133) <0 0 1> <0 1 0> 0.034 188.4
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.040 296.0
Si (mp-149) <1 1 0> <0 1 0> 0.041 296.0
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.053 188.4
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.057 296.0
YVO4 (mp-19133) <1 1 1> <0 0 1> 0.059 250.8
Mg (mp-153) <1 0 0> <0 1 0> 0.060 134.5
GaSe (mp-1943) <0 0 1> <0 1 0> 0.062 242.2
ZnO (mp-2133) <1 0 0> <1 1 0> 0.063 105.8
Mg (mp-153) <1 0 1> <0 0 1> 0.066 188.1
Ni (mp-23) <1 0 0> <0 1 0> 0.071 296.0
Cu (mp-30) <1 0 0> <0 0 1> 0.074 313.5
InSb (mp-20012) <1 1 0> <0 1 0> 0.082 188.4
GaP (mp-2490) <1 0 0> <1 0 1> 0.086 120.0
CdTe (mp-406) <1 1 0> <0 1 0> 0.098 188.4
NaCl (mp-22862) <1 0 0> <0 1 0> 0.105 161.4
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.106 313.5
GaN (mp-804) <1 1 1> <0 1 0> 0.107 242.2
Te2W (mp-22693) <0 0 1> <0 1 0> 0.109 242.2
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.113 242.2
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.120 80.7
C (mp-48) <1 1 0> <0 1 0> 0.137 296.0
BN (mp-984) <0 0 1> <0 1 0> 0.139 215.3
Mg (mp-153) <0 0 1> <0 1 0> 0.139 322.9
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.142 188.1
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.143 120.0
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.149 250.8
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.151 80.7
Al (mp-134) <1 0 0> <0 1 0> 0.156 80.7
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.160 322.9
SiC (mp-11714) <1 0 1> <0 1 0> 0.161 161.4
BN (mp-984) <1 1 1> <1 0 1> 0.168 240.0
GaP (mp-2490) <1 1 0> <0 1 0> 0.169 296.0
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.173 68.2
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.177 322.9
TiO2 (mp-390) <1 1 0> <0 0 1> 0.181 313.5
SiC (mp-11714) <0 0 1> <0 1 1> 0.182 272.9
Mg (mp-153) <1 1 1> <0 1 0> 0.184 242.2
SiC (mp-7631) <0 0 1> <0 1 1> 0.184 272.9
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.186 322.9
WS2 (mp-224) <0 0 1> <0 1 0> 0.187 322.9
MgO (mp-1265) <1 1 0> <0 1 1> 0.212 204.7
Ni (mp-23) <1 1 0> <0 1 0> 0.213 188.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
142 56 68 0 0 0
56 184 44 0 0 0
68 44 173 0 0 0
0 0 0 65 0 0
0 0 0 0 79 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
9.4 -2.1 -3.2 0 0 0
-2.1 6.2 -0.7 0 0 0
-3.2 -0.7 7.2 0 0 0
0 0 0 15.4 0 0
0 0 0 0 12.7 0
0 0 0 0 0 20.3
Shear Modulus GV
61 GPa
Bulk Modulus KV
93 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
92 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Al Ni_pv Y_sv
Final Energy/Atom
-5.0917 eV
Corrected Energy
-61.1000 eV
-61.1000 eV = -61.1000 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160929
  • 58077
  • 608951

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)