material

Sc2PdPt

ID:

mp-862363

DOI:

10.17188/1309424


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
NM
Formation Energy / Atom
-1.089 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
8.98 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 218.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.007 123.8
C (mp-48) <0 0 1> <1 1 1> 0.009 227.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.009 350.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.010 75.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.012 43.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.012 61.9
CdTe (mp-406) <1 1 1> <1 1 1> 0.013 75.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.016 185.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.016 227.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.021 43.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.022 306.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.022 61.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.022 306.4
InSb (mp-20012) <1 1 1> <1 1 1> 0.022 75.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.027 350.2
Au (mp-81) <1 0 0> <1 0 0> 0.030 87.5
Al (mp-134) <1 1 0> <1 1 0> 0.031 185.7
AlN (mp-661) <0 0 1> <1 1 1> 0.032 75.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.035 43.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.039 306.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.040 303.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.041 185.7
GaAs (mp-2534) <1 1 1> <1 1 1> 0.042 227.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.043 61.9
C (mp-66) <1 0 0> <1 0 0> 0.043 218.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.049 350.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.058 218.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.064 175.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.071 218.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.083 185.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.087 218.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.098 43.8
Ag (mp-124) <1 0 0> <1 0 0> 0.100 87.5
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.100 185.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.103 306.4
Ge (mp-32) <1 1 0> <1 1 0> 0.108 185.7
Ge (mp-32) <1 1 1> <1 1 1> 0.109 227.4
Cu (mp-30) <1 1 0> <1 0 0> 0.111 350.2
Ni (mp-23) <1 0 0> <1 0 0> 0.114 218.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.121 306.4
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.128 185.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.129 75.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.131 303.3
BN (mp-984) <0 0 1> <1 1 0> 0.132 247.6
InP (mp-20351) <1 0 0> <1 0 0> 0.137 175.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.139 185.7
NaCl (mp-22862) <1 1 1> <1 1 1> 0.140 227.4
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.147 303.3
SiC (mp-7631) <1 1 0> <1 1 0> 0.153 247.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
169 105 105 0 0 0
105 169 105 0 0 0
105 105 169 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
11.3 -4.3 -4.3 0 0 0
-4.3 11.3 -4.3 0 0 0
-4.3 -4.3 11.3 0 0 0
0 0 0 20.5 0 0
0 0 0 0 20.5 0
0 0 0 0 0 20.5
Shear Modulus GV
42 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
126 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoLuCd2 (mp-973276) 0.0000 0.005 3
PrErMg2 (mp-976151) 0.0000 0.000 3
Yb2HgBi (mp-972046) 0.0000 0.013 3
PmSbRh2 (mp-862955) 0.0000 0.000 3
YbPmRh2 (mp-865905) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.058 4
LiMgSbPt (mp-571584) 0.0000 0.051 4
LiMgSbPd (mp-10179) 0.0000 0.090 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Yb3Re (mp-980049) 0.0000 0.551 2
V3Cu (mp-979283) 0.0000 0.159 2
AcH3 (mp-861605) 0.0000 0.000 2
Li3Ag (mp-865875) 0.0000 0.000 2
RbBa3 (mp-975397) 0.0000 0.135 2
Br (mp-673171) 0.0000 0.630 1
Ti (mp-73) 0.0000 0.112 1
I (mp-684663) 0.0000 0.446 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.139 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: Sc_sv Pd Pt
Final Energy/Atom
-7.0683 eV
Corrected Energy
-28.2734 eV
Uncorrected energy = -28.2734 eV Corrected energy = -28.2734 eV

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)