material

Ca(GePd)2

ID:

mp-16260

DOI:

10.17188/1191704


Tags: Calcium palladium germanide (1/2/2)

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
-0.720 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
6.83 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 52759 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR
* Topological insulator
Split 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]
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.001 95.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.002 38.1
SiC (mp-11714) <1 0 0> <1 1 0> 0.003 62.7
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.003 152.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.004 152.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.004 38.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.006 247.9
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.011 313.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.012 171.6
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.015 221.7
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.017 327.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.017 19.1
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.018 241.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.020 152.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.023 209.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.024 247.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.026 133.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.027 152.6
Au (mp-81) <1 1 0> <1 0 0> 0.029 221.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.029 133.5
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.034 188.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.038 171.6
Mg (mp-153) <1 1 1> <0 0 1> 0.043 152.6
Cu (mp-30) <1 0 0> <0 0 1> 0.045 171.6
GaN (mp-804) <1 1 1> <0 0 1> 0.050 152.6
Ag (mp-124) <1 1 0> <1 0 0> 0.051 221.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.067 221.7
AlN (mp-661) <1 0 0> <1 1 0> 0.071 62.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.074 38.1
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.081 324.2
BN (mp-984) <1 1 0> <1 0 0> 0.083 133.0
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.098 152.6
Te2W (mp-22693) <0 1 0> <1 1 1> 0.100 327.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.101 38.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.116 133.0
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.121 193.1
GaN (mp-804) <1 0 0> <1 1 0> 0.129 188.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.130 152.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.132 152.6
SiC (mp-7631) <1 0 0> <0 0 1> 0.132 95.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.135 152.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.137 57.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.140 38.1
AlN (mp-661) <0 0 1> <0 0 1> 0.141 133.5
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.141 310.4
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.144 241.3
SiC (mp-7631) <1 0 1> <1 1 0> 0.146 188.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.149 228.8
C (mp-66) <1 1 1> <0 0 1> 0.149 152.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.156 228.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
125 44 74 0 0 0
44 125 74 0 0 0
74 74 126 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
12.3 0 -7.3 0 0 0
0 12.3 -7.3 0 0 0
-7.3 -7.3 16.5 0 0 0
0 0 0 33.9 0 0
0 0 0 0 33.9 0
0 0 0 0 0 66.6
Shear Modulus GV
27 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
82 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
0.66
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Er(PRu)2 (mp-12058) 0.0573 0.000 3
U(SiOs)2 (mp-5786) 0.0250 0.000 3
Np(SiRu)2 (mp-3106) 0.0139 0.000 3
La(SiPt)2 (mp-4176) 0.0429 0.088 3
Yb(GePd)2 (mp-3296) 0.0280 0.000 3
La3Cu4(P2O)2 (mp-6309) 0.6664 0.000 4
EuGa4 (mp-21884) 0.2626 0.000 2
ThZn4 (mp-536) 0.2390 0.000 2
SrGa4 (mp-1827) 0.2683 0.000 2
BaIn4 (mp-22687) 0.2868 0.000 2
BaGa4 (mp-335) 0.1321 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 Ge_d Pd
Final Energy/Atom
-5.0370 eV
Corrected Energy
-25.1852 eV
Uncorrected energy = -25.1852 eV Corrected energy = -25.1852 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52759
Submitted by
User remarks:
  • Calcium palladium germanide (1/2/2)

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)