material

Be2PdPt

ID:

mp-864961

DOI:

10.17188/1310277


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
-0.684 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
11.58 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]
GaN (mp-804) <0 0 1> <1 0 0> -0.015 161.4
SrTiO3 (mp-4651) <1 0 1> <1 0 0> -0.015 161.4
TiO2 (mp-2657) <1 0 1> <1 0 0> -0.015 129.1
CdS (mp-672) <0 0 1> <1 0 0> -0.012 322.7
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.012 96.8
TeO2 (mp-2125) <0 0 1> <1 0 0> -0.003 32.3
Te2W (mp-22693) <0 1 1> <1 0 0> -0.001 290.5
C (mp-48) <0 0 1> <1 0 0> -0.001 258.2
Al (mp-134) <1 1 1> <1 0 0> -0.001 225.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.001 223.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.002 223.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.003 182.6
TePb (mp-19717) <1 1 1> <1 1 1> 0.003 223.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.005 290.5
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.007 225.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.008 223.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.010 32.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.011 45.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.011 55.9
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.014 161.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.014 225.9
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.014 319.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.027 64.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.032 32.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.032 45.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.036 45.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.038 290.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.038 32.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.040 32.3
C (mp-48) <1 0 1> <1 0 0> 0.041 258.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.043 96.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.043 225.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.043 96.8
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.045 322.7
BN (mp-984) <1 0 1> <1 1 0> 0.048 182.6
Ni (mp-23) <1 0 0> <1 0 0> 0.051 161.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.051 91.3
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.054 258.2
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.056 335.4
CdS (mp-672) <1 0 0> <1 1 0> 0.057 319.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.067 193.6
ZnO (mp-2133) <1 0 1> <1 1 1> 0.067 335.4
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.068 193.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.068 129.1
BN (mp-984) <0 0 1> <1 0 0> 0.071 193.6
C (mp-66) <1 0 0> <1 0 0> 0.071 64.5
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.074 45.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.075 161.4
Al (mp-134) <1 0 0> <1 0 0> 0.082 32.3
BN (mp-984) <1 0 0> <1 0 0> 0.090 96.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
189 194 194 0 0 0
194 189 194 0 0 0
194 194 189 0 0 0
0 0 0 81 0 0
0 0 0 0 81 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
-115.7 58.7 58.7 0 0 0
58.7 -115.7 58.7 0 0 0
58.7 58.7 -115.7 0 0 0
0 0 0 12.4 0 0
0 0 0 0 12.4 0
0 0 0 0 0 12.4
Shear Modulus GV
47 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
-8 GPa
Bulk Modulus KR
192 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
-36.27
Poisson's Ratio
0.45

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeGaCo2 (mp-984721) 0.0000 0.008 3
PaMn2Al (mp-861991) 0.0000 0.000 3
LiYb2Ga (mp-864753) 0.0000 0.006 3
TiVTc2 (mp-865914) 0.0000 0.000 3
YbSnRh2 (mp-865992) 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 0.086 4
LiMgSbPd (mp-10179) 0.0000 0.074 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
K3Cd (mp-983062) 0.0000 0.057 2
K3Sc (mp-973535) 0.0000 0.615 2
Ag3Ge (mp-985283) 0.0000 0.100 2
Li3Zn (mp-976412) 0.0000 0.006 2
PmCd3 (mp-862899) 0.0000 0.000 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: Be_sv Pd Pt
Final Energy/Atom
-5.3665 eV
Corrected Energy
-21.4660 eV
-21.4660 eV = -21.4660 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)