material

LiAsPd2

ID:

mp-862321

DOI:

10.17188/1309407


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
Non-magnetic
Formation Energy / Atom
-0.522 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
8.37 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <0 0 1> <1 1 1> 0.000 263.0
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.001 197.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.001 151.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.001 161.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.001 197.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.002 151.8
BN (mp-984) <0 0 1> <1 1 1> 0.002 65.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.003 65.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.005 197.2
Al (mp-134) <1 1 1> <1 1 1> 0.005 197.2
SiC (mp-8062) <1 1 1> <1 0 0> 0.005 265.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.005 265.7
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.005 189.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.006 265.7
GaN (mp-804) <1 1 0> <1 1 0> 0.006 322.1
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.007 189.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.009 65.7
Cu (mp-30) <1 0 0> <1 0 0> 0.010 341.6
Mg (mp-153) <1 1 1> <1 0 0> 0.012 151.8
SiC (mp-7631) <1 0 1> <1 0 0> 0.017 189.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.022 38.0
C (mp-66) <1 0 0> <1 1 0> 0.023 268.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.025 53.7
InAs (mp-20305) <1 1 1> <1 1 1> 0.025 65.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.028 189.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.029 303.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.030 38.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.033 53.7
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.034 263.0
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.034 65.7
GaSe (mp-1943) <0 0 1> <1 1 1> 0.035 263.0
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.041 197.2
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.041 268.4
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.041 268.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.044 65.7
GaN (mp-804) <1 0 1> <1 1 0> 0.045 268.4
BN (mp-984) <1 0 1> <1 0 0> 0.045 303.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.047 265.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.047 341.6
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.050 263.0
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.051 265.7
C (mp-66) <1 1 0> <1 1 0> 0.054 53.7
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.055 263.0
C (mp-66) <1 1 1> <1 1 1> 0.055 65.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.056 38.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.056 189.8
CdS (mp-672) <0 0 1> <1 1 1> 0.057 197.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.059 189.8
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.061 151.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.062 53.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
118 97 97 0 0 0
97 118 97 0 0 0
97 97 118 0 0 0
0 0 0 54 0 0
0 0 0 0 54 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
32.8 -14.8 -14.8 0 0 0
-14.8 32.8 -14.8 0 0 0
-14.8 -14.8 32.8 0 0 0
0 0 0 18.6 0 0
0 0 0 0 18.6 0
0 0 0 0 0 18.6
Shear Modulus GV
36 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
3.97
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv As Pd
Final Energy/Atom
-4.7502 eV
Corrected Energy
-19.0009 eV
-19.0009 eV = -19.0009 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)