material

CaSnPd

ID:

mp-30437

DOI:

10.17188/1204845


Tags: Calcium palladium tin (1/1/1) Calcium palladium stannide (1/1/1)

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
-0.815 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
6.34 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 58690 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC
* Topological insulator
No Linear Combination of Elementary Band Representations

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%)

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.003 263.7
Mg (mp-153) <1 0 1> <1 1 0> 0.004 283.5
TePb (mp-19717) <1 0 0> <0 1 0> 0.004 301.3
LiF (mp-1138) <1 1 0> <0 1 0> 0.008 188.3
Si (mp-149) <1 1 0> <0 1 1> 0.009 254.3
GaAs (mp-2534) <1 0 0> <0 1 0> 0.010 263.7
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.010 254.3
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.011 188.3
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.015 254.3
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.019 236.1
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.022 150.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.030 341.8
Ge (mp-32) <1 1 0> <1 1 0> 0.031 141.8
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.033 254.3
C (mp-48) <0 0 1> <0 1 0> 0.034 263.7
Ge (mp-32) <1 0 0> <0 1 0> 0.041 263.7
Mg (mp-153) <0 0 1> <1 0 0> 0.044 300.2
BN (mp-984) <1 1 1> <1 0 0> 0.051 240.2
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.051 50.9
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.054 120.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.055 68.4
NaCl (mp-22862) <1 1 1> <0 1 0> 0.060 113.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.062 212.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.063 239.2
GaN (mp-804) <1 1 1> <0 0 1> 0.065 273.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.065 180.1
Te2W (mp-22693) <0 0 1> <0 1 0> 0.066 263.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.067 141.8
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.068 212.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.069 307.6
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.072 212.6
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.072 102.5
TePb (mp-19717) <1 1 1> <0 1 0> 0.076 75.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.076 170.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.077 170.9
SiC (mp-8062) <1 1 1> <0 1 0> 0.079 263.7
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.079 254.3
SiC (mp-7631) <0 0 1> <0 1 0> 0.080 75.3
SiC (mp-11714) <0 0 1> <0 1 0> 0.086 75.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.094 341.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.096 239.2
ZnO (mp-2133) <1 0 0> <1 1 1> 0.097 157.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.100 141.8
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.102 75.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.104 180.1
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.107 254.3
MgO (mp-1265) <1 0 0> <0 1 1> 0.107 254.3
CdTe (mp-406) <1 1 1> <0 1 0> 0.108 75.3
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.109 263.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.109 170.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 49 33 0 0 0
49 107 64 0 0 0
33 64 114 0 0 0
0 0 0 35 0 0
0 0 0 0 22 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
13.8 -6 -0.6 0 0 0
-6 16.6 -7.7 0 0 0
-0.6 -7.7 13.3 0 0 0
0 0 0 28.5 0 0
0 0 0 0 46.4 0
0 0 0 0 0 57
Shear Modulus GV
26 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
66 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrInAu (mp-22529) 0.2316 0.000 3
YbGaPt (mp-864912) 0.2640 0.000 3
YbZnPd (mp-13025) 0.1480 0.000 3
EuSnPd (mp-22031) 0.2545 0.000 3
LaGaPt (mp-1095587) 0.2602 0.000 3
KNa4SnSb3 (mp-6758) 0.7143 0.005 4
YbH2 (mp-864603) 0.6022 0.000 2
SrH2 (mp-23714) 0.6201 0.000 2
Mg3Si4 (mp-1074955) 0.6307 0.189 2
Yb2Ge (mp-1694) 0.6206 0.000 2
BaH2 (mp-23715) 0.5861 0.000 2
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 Sn_d Pd
Final Energy/Atom
-4.5378 eV
Corrected Energy
-54.4540 eV
-54.4540 eV = -54.4540 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 602357
  • 58690
Submitted by
User remarks:
  • Calcium palladium stannide (1/1/1)

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)