material

GaPd2

ID:

mp-1869

DOI:

10.17188/1193346


Tags: Palladium gallide (2/1) Gallium palladium (1/2)

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
-0.647 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
10.35 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
Pnma [62]
Hall
-P 2ac 2n
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-2657) <1 0 0> <1 0 1> 0.002 249.0
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.002 68.8
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.014 44.2
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.016 278.1
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.025 278.1
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.030 129.8
Fe2O3 (mp-24972) <1 1 1> <1 0 1> 0.033 249.0
GaN (mp-804) <0 0 1> <0 0 1> 0.038 160.5
MgO (mp-1265) <1 1 1> <1 1 0> 0.039 219.4
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.041 219.4
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.048 158.9
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.062 324.5
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.063 129.8
WS2 (mp-224) <1 0 1> <0 1 1> 0.067 278.1
GaN (mp-804) <1 1 0> <1 0 0> 0.071 88.4
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.072 114.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.075 183.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.077 91.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.079 344.0
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.085 298.2
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.086 274.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.086 132.6
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.088 227.1
Ni (mp-23) <1 1 0> <0 1 0> 0.089 227.1
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.096 249.0
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.097 259.6
C (mp-48) <1 1 1> <0 1 1> 0.100 238.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.106 91.7
CsI (mp-614603) <1 1 0> <1 0 0> 0.107 88.4
GaTe (mp-542812) <0 0 1> <0 1 0> 0.107 227.1
Ni (mp-23) <1 0 0> <0 0 1> 0.110 183.5
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.112 219.4
Ag (mp-124) <1 0 0> <0 0 1> 0.113 68.8
GaTe (mp-542812) <1 0 1> <0 1 0> 0.115 97.3
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.117 259.6
Ag (mp-124) <1 1 0> <0 1 0> 0.120 97.3
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.135 252.3
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.138 278.1
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.138 249.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.145 44.2
C (mp-48) <1 0 0> <0 1 0> 0.150 97.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.153 160.5
AlN (mp-661) <1 1 1> <0 1 0> 0.160 259.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.166 183.5
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.167 237.8
Mg (mp-153) <0 0 1> <0 1 0> 0.178 129.8
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.179 109.7
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.180 44.2
TiO2 (mp-390) <1 1 0> <0 1 1> 0.181 158.9
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.188 158.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
177 106 133 0 0 0
106 223 137 0 0 0
133 137 210 0 0 0
0 0 0 48 0 0
0 0 0 0 60 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
11.1 -1.6 -6 0 0 0
-1.6 7.8 -4 0 0 0
-6 -4 11.2 0 0 0
0 0 0 20.9 0 0
0 0 0 0 16.7 0
0 0 0 0 0 32.3
Shear Modulus GV
43 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
149 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Ga_d Pd
Final Energy/Atom
-5.1055 eV
Corrected Energy
-61.2666 eV
-61.2666 eV = -61.2666 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 409939
  • 107293
  • 103903

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)