material

YMgAl

ID:

mp-13090

DOI:

10.17188/1189376


Tags: Yttrium magnesium aluminium (1/1/1)

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
-0.333 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
3.26 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 140.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 140.9
Mg (mp-153) <0 0 1> <0 0 1> 0.005 140.9
MgO (mp-1265) <1 1 0> <1 0 1> 0.005 230.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.006 187.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.022 235.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.023 140.9
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.027 173.2
CsI (mp-614603) <1 1 0> <1 0 1> 0.042 173.2
C (mp-48) <0 0 1> <0 0 1> 0.050 47.0
GaP (mp-2490) <1 1 0> <1 0 1> 0.059 173.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.063 201.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.065 235.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.068 140.9
Ni (mp-23) <1 1 0> <1 1 1> 0.070 299.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.079 134.3
CdS (mp-672) <1 1 0> <1 0 0> 0.084 100.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.092 235.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.100 302.1
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.106 230.9
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.112 173.2
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.114 115.5
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.117 302.1
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.121 290.7
C (mp-48) <1 0 0> <1 0 0> 0.126 134.3
PbS (mp-21276) <1 0 0> <1 0 1> 0.130 288.7
Au (mp-81) <1 1 1> <1 0 0> 0.135 302.1
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.136 302.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.136 268.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.137 268.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.141 167.8
GaN (mp-804) <0 0 1> <0 0 1> 0.145 140.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.147 335.7
MgO (mp-1265) <1 0 0> <1 0 1> 0.148 288.7
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.153 173.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.154 328.8
Ag (mp-124) <1 1 1> <1 0 0> 0.160 302.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.163 335.7
InP (mp-20351) <1 1 1> <0 0 1> 0.174 187.9
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.183 201.4
LaF3 (mp-905) <1 1 0> <0 0 1> 0.184 93.9
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.208 224.2
Ni (mp-23) <1 1 1> <0 0 1> 0.217 187.9
C (mp-48) <1 0 1> <1 0 0> 0.218 235.0
BN (mp-984) <1 1 1> <1 0 1> 0.219 173.2
CdS (mp-672) <0 0 1> <0 0 1> 0.225 47.0
AlN (mp-661) <0 0 1> <1 1 0> 0.246 290.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.248 187.9
InP (mp-20351) <1 0 0> <1 0 1> 0.255 288.7
Mg (mp-153) <1 0 0> <0 0 1> 0.256 328.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
105 28 37 0 0 0
28 105 37 0 0 0
37 37 102 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
11.2 -1.8 -3.4 0 0 0
-1.8 11.2 -3.4 0 0 0
-3.4 -3.4 12.3 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 25.8
Shear Modulus GV
45 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Al Y_sv
Final Energy/Atom
-4.2698 eV
Corrected Energy
-38.4278 eV
-38.4278 eV = -38.4278 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160908

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)