material

NaTlPd2

ID:

mp-865126

DOI:

10.17188/1310418


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
-0.188 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
9.85 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

X-Ray Diffraction

    Select radiation source:
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
CeO2 (mp-20194) <1 1 0> <1 1 0> 125.9
CeO2 (mp-20194) <1 1 1> <1 1 0> 251.7
GaAs (mp-2534) <1 1 1> <1 1 1> 231.2
GaN (mp-804) <1 0 0> <1 1 0> 251.7
DyScO3 (mp-31120) <0 1 1> <1 1 0> 314.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 188.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 267.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 188.8
CdS (mp-672) <1 0 0> <1 0 0> 222.5
CdS (mp-672) <1 1 0> <1 1 0> 188.8
LiF (mp-1138) <1 0 0> <1 0 0> 222.5
LiF (mp-1138) <1 1 0> <1 1 0> 188.8
TePb (mp-19717) <1 0 0> <1 0 0> 44.5
TePb (mp-19717) <1 1 0> <1 1 0> 62.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 251.7
BN (mp-984) <0 0 1> <1 0 0> 311.5
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 77.1
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 314.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 125.9
Al (mp-134) <1 1 0> <1 1 0> 188.8
AlN (mp-661) <1 0 1> <1 1 0> 314.6
AlN (mp-661) <1 1 0> <1 1 0> 251.7
GaAs (mp-2534) <1 1 0> <1 1 0> 188.8
GaN (mp-804) <1 0 1> <1 1 0> 188.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 251.7
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 308.3
CdTe (mp-406) <1 0 0> <1 0 0> 44.5
CdTe (mp-406) <1 1 1> <1 1 1> 77.1
SiC (mp-7631) <0 0 1> <1 0 0> 222.5
SiC (mp-7631) <1 1 0> <1 1 0> 251.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 251.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 231.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 308.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 188.8
MgO (mp-1265) <1 0 0> <1 0 0> 89.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 44.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 222.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 311.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 178.0
TePb (mp-19717) <1 1 1> <1 1 1> 77.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 77.1
Ag (mp-124) <1 0 0> <1 0 0> 89.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 222.5
C (mp-66) <1 0 0> <1 0 0> 222.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 308.3
MoS2 (mp-1434) <0 0 1> <1 1 0> 314.6
GdScO3 (mp-5690) <0 1 1> <1 1 0> 314.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 188.8
Mg (mp-153) <0 0 1> <1 1 0> 314.6
Mg (mp-153) <1 0 0> <1 1 0> 251.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
64 80 80 0 0 0
80 64 80 0 0 0
80 80 64 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
-39.2 21.8 21.8 0 0 0
21.8 -39.2 21.8 0 0 0
21.8 21.8 -39.2 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 23
Shear Modulus GV
23 GPa
Bulk Modulus KV
75 GPa
Shear Modulus GR
-29 GPa
Bulk Modulus KR
75 GPa
Shear Modulus GVRH
-3 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
-8.99
Poisson's Ratio
0.52

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
AlVFeCo (mp-1008530) 0.0000 0.027 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
ReP3 (mp-974565) 0.0000 0.815 2
Li3In (mp-867226) 0.0000 0.000 2
Li3Ge (mp-867342) 0.0000 0.007 2
Li3Nd (mp-976264) 0.0000 0.196 2
ZnSn3 (mp-980905) 0.0000 0.131 2
GaFeRh2 (mp-865170) 0.0000 0.000 3
TmThRu2 (mp-980648) 0.0000 0.000 3
Sc2GaCu (mp-862340) 0.0000 0.000 3
Er2CuRu (mp-862944) 0.0000 0.000 3
Lu2ZnIn (mp-973635) 0.0000 0.000 3
He (mp-23158) 0.0000 0.000 1
Ta (mp-50) 0.0000 0.000 1
Cr (mp-90) 0.0000 0.000 1
Tl (mp-39) 0.0000 0.000 1
Hf (mp-100) 0.0000 0.181 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Na_pv Tl_d Pd
Final Energy/Atom
-3.6993 eV
Corrected Energy
-14.7973 eV
-14.7973 eV = -14.7973 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)