material

YAl2Co

ID:

mp-16493

DOI:

10.17188/1191903


Tags: Aluminium cobalt yttrium (2/1/1)

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
-0.540 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
4.69 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
TiO2 (mp-390) <1 1 1> <0 0 1> 0.002 162.7
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.003 228.8
CdS (mp-672) <0 0 1> <0 1 0> 0.006 367.9
SiC (mp-11714) <1 1 0> <0 0 1> 0.008 162.7
BN (mp-984) <0 0 1> <0 1 0> 0.009 169.8
AlN (mp-661) <1 1 1> <1 1 0> 0.010 228.8
GaN (mp-804) <0 0 1> <0 1 0> 0.010 169.8
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.014 325.3
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 0.018 226.4
TeO2 (mp-2125) <1 1 0> <0 1 1> 0.022 99.1
SiC (mp-8062) <1 1 1> <0 1 0> 0.032 198.1
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.044 367.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.044 122.0
LiF (mp-1138) <1 1 0> <1 0 0> 0.044 70.8
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.046 284.7
Ge (mp-32) <1 1 0> <1 0 0> 0.049 141.7
NaCl (mp-22862) <1 1 1> <0 1 0> 0.056 56.6
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.056 99.1
CdTe (mp-406) <1 1 1> <0 1 0> 0.056 226.4
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.056 325.3
GaAs (mp-2534) <1 0 0> <0 1 1> 0.059 99.1
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.062 56.6
MgO (mp-1265) <1 1 0> <0 1 0> 0.067 254.7
Fe3O4 (mp-19306) <1 1 1> <0 1 0> 0.067 254.7
InSb (mp-20012) <1 1 1> <0 1 0> 0.072 226.4
GaAs (mp-2534) <1 1 0> <1 0 0> 0.072 141.7
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.075 284.7
BN (mp-984) <1 1 1> <1 1 0> 0.076 305.1
TePb (mp-19717) <1 1 1> <0 1 0> 0.078 226.4
Ge (mp-32) <1 0 0> <0 1 1> 0.083 99.1
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.084 148.6
Ni (mp-23) <1 0 0> <0 1 0> 0.084 198.1
Si (mp-149) <1 0 0> <0 1 1> 0.088 148.6
KCl (mp-23193) <1 0 0> <0 1 1> 0.097 247.7
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.097 141.7
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.098 247.7
GaAs (mp-2534) <1 1 1> <0 1 0> 0.100 56.6
AlN (mp-661) <1 0 0> <0 1 0> 0.107 141.5
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.121 76.3
Mg (mp-153) <1 1 0> <1 1 0> 0.121 228.8
WS2 (mp-224) <0 0 1> <0 1 0> 0.126 169.8
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.126 141.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.126 325.3
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.127 169.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.127 81.3
LiF (mp-1138) <1 0 0> <0 1 1> 0.128 49.5
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.130 228.8
Al (mp-134) <1 0 0> <0 1 1> 0.131 49.5
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.139 283.0
MgAl2O4 (mp-3536) <1 0 0> <0 1 1> 0.141 198.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
151 60 83 0 0 0
60 102 66 0 0 0
83 66 162 0 0 0
0 0 0 36 0 0
0 0 0 0 88 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
10.1 -3.5 -3.8 0 0 0
-3.5 14.5 -4 0 0 0
-3.8 -4 9.8 0 0 0
0 0 0 28.2 0 0
0 0 0 0 11.4 0
0 0 0 0 0 18.8
Shear Modulus GV
49 GPa
Bulk Modulus KV
93 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
0.93
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Al Co Y_sv
Final Energy/Atom
-5.8083 eV
Corrected Energy
-46.4665 eV
-46.4665 eV = -46.4665 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57645

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)