material

CaPb3

ID:

mp-20549

DOI:

10.17188/1195680


Tags: High pressure experimental phase Calcium lead (1/3)

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
-0.325 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
8.99 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
Pm3m [221]
Hall
-P 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 ↑ ↓

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%)

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <1 0 1> <1 0 0> 270.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 123.1
GaAs (mp-2534) <1 0 0> <1 0 0> 320.2
GaAs (mp-2534) <1 1 0> <1 1 0> 139.3
GaAs (mp-2534) <1 1 1> <1 1 1> 170.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 197.0
GaN (mp-804) <0 0 1> <1 1 1> 170.6
GaN (mp-804) <1 0 0> <1 0 0> 295.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 139.3
KCl (mp-23193) <1 0 0> <1 0 0> 197.0
KCl (mp-23193) <1 1 1> <1 1 1> 298.6
DyScO3 (mp-31120) <0 1 1> <1 1 0> 278.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 123.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 320.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 139.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 170.6
CdS (mp-672) <0 0 1> <1 0 0> 270.9
CdS (mp-672) <1 0 0> <1 0 0> 147.8
LiF (mp-1138) <1 0 0> <1 0 0> 221.7
LiF (mp-1138) <1 1 0> <1 1 0> 69.7
Te2W (mp-22693) <0 1 0> <1 1 1> 213.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 49.3
TePb (mp-19717) <1 0 0> <1 0 0> 221.7
Te2Mo (mp-602) <1 0 0> <1 1 1> 213.3
Te2Mo (mp-602) <1 0 1> <1 1 1> 213.3
Ag (mp-124) <1 1 0> <1 1 0> 69.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 320.2
GaSe (mp-1943) <0 0 1> <1 0 0> 344.8
BN (mp-984) <0 0 1> <1 1 1> 170.6
BN (mp-984) <1 0 0> <1 0 0> 270.9
BN (mp-984) <1 1 0> <1 0 0> 270.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 270.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 170.6
Al (mp-134) <1 1 0> <1 1 0> 69.7
Al (mp-134) <1 1 1> <1 1 0> 139.3
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 278.6
CdTe (mp-406) <1 0 0> <1 0 0> 221.7
SiC (mp-7631) <1 0 0> <1 1 0> 313.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 197.0
TiO2 (mp-2657) <1 0 0> <1 1 0> 243.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 278.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 172.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 221.7
C (mp-66) <1 0 0> <1 0 0> 24.6
C (mp-66) <1 1 0> <1 1 0> 34.8
C (mp-66) <1 1 1> <1 0 0> 172.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 170.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 278.6
GdScO3 (mp-5690) <0 1 1> <1 1 0> 278.6
GdScO3 (mp-5690) <1 0 1> <1 0 0> 295.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
22 79 79 0 0 0
79 22 79 0 0 0
79 79 22 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
-10 7.8 7.8 0 0 0
7.8 -10 7.8 0 0 0
7.8 7.8 -10 0 0 0
0 0 0 108.5 0 0
0 0 0 0 108.5 0
0 0 0 0 0 108.5
Shear Modulus GV
-6 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
-6.46
Poisson's Ratio
0.44

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
GdIn3 (mp-991709) 0.0000 0.000 2
Zr3Pt (mp-971951) 0.0000 0.122 2
HfPt3 (mp-1018054) 0.0000 0.005 2
FeH3 (mp-1064077) 0.0000 0.199 2
ZnPt3 (mp-30856) 0.0000 0.000 2
Na (mp-974558) 0.0000 0.003 1
Br (mp-998870) 0.0000 0.656 1
Mn (mp-8634) 0.0000 0.075 1
Pb (mp-20483) 0.0000 0.000 1
Cu (mp-30) 0.0000 0.000 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: Ca_sv Pb_d
Final Energy/Atom
-3.6172 eV
Corrected Energy
-14.4689 eV
-14.4689 eV = -14.4689 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58919
  • 619485
  • 191274
  • 619486
  • 108201
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium lead (1/3)

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)