material

YAlGe

ID:

mp-29736

DOI:

10.17188/1204205


Tags: Yttrium aluminium germanide (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
-0.665 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
5.07 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]
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.008 306.4
LiF (mp-1138) <1 1 0> <0 1 0> 0.009 23.6
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.010 94.3
Ge (mp-32) <1 1 0> <0 1 0> 0.019 47.1
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.021 259.3
GaN (mp-804) <1 1 1> <0 1 0> 0.031 306.4
Te2Mo (mp-602) <1 0 1> <1 0 1> 0.032 222.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.041 195.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.041 170.6
GaP (mp-2490) <1 1 0> <0 1 0> 0.049 259.3
GaAs (mp-2534) <1 1 0> <0 1 0> 0.052 47.1
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.054 306.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.060 170.6
Ni (mp-23) <1 0 0> <1 0 1> 0.066 74.1
TeO2 (mp-2125) <1 0 0> <0 1 0> 0.067 70.7
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.073 65.0
InSb (mp-20012) <1 1 0> <0 1 0> 0.075 188.5
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.077 325.1
CsI (mp-614603) <1 1 0> <0 1 0> 0.078 259.3
WSe2 (mp-1821) <1 1 0> <0 1 0> 0.085 259.3
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.085 47.1
CdTe (mp-406) <1 1 0> <0 1 0> 0.092 188.5
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.095 259.3
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.096 235.7
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.098 298.6
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.101 222.3
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.106 222.3
Ge (mp-32) <1 1 1> <0 0 1> 0.112 170.6
GaSe (mp-1943) <0 0 1> <0 1 0> 0.113 188.5
C (mp-48) <0 0 1> <0 1 0> 0.114 212.1
Te2W (mp-22693) <0 0 1> <1 0 1> 0.133 222.3
AlN (mp-661) <1 0 0> <0 0 1> 0.134 170.6
CdS (mp-672) <1 0 1> <0 1 0> 0.136 165.0
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.136 48.7
SiC (mp-11714) <0 0 1> <0 1 0> 0.139 165.0
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.139 213.3
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 0.141 212.1
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.141 181.8
SiC (mp-7631) <0 0 1> <0 1 0> 0.144 165.0
Al (mp-134) <1 0 0> <0 1 1> 0.146 48.7
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 0.147 146.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.152 170.6
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.154 353.5
C (mp-66) <1 1 1> <0 1 0> 0.155 353.5
CsI (mp-614603) <1 0 0> <1 1 1> 0.159 311.0
Cu (mp-30) <1 0 0> <0 1 1> 0.160 194.9
CdS (mp-672) <1 0 0> <1 1 1> 0.162 233.3
Ni (mp-23) <1 1 0> <0 1 0> 0.165 70.7
MgO (mp-1265) <1 0 0> <0 1 1> 0.185 146.2
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.190 212.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 38 29 0 0 0
38 139 57 0 0 0
29 57 152 0 0 0
0 0 0 74 0 0
0 0 0 0 41 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.4 -0.6 0 0 0
-1.4 8.8 -3.1 0 0 0
-0.6 -3.1 7.8 0 0 0
0 0 0 13.4 0 0
0 0 0 0 24.4 0
0 0 0 0 0 20.8
Shear Modulus GV
56 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Al Ge_d Y_sv
Final Energy/Atom
-5.6117 eV
Corrected Energy
-33.6704 eV
-33.6704 eV = -33.6704 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76295

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)