material

Ca(ZnGe)2

ID:

mp-13911

DOI:

10.17188/1189806


Tags: Calcium zinc germanium (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
Unknown
Formation Energy / Atom
-0.315 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.010 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
5.26 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
CaZnGe + CaZn11 + Ge
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

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Si (mp-149) <1 0 0> <0 0 1> 0.000 149.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.000 149.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.003 224.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.004 149.6
Ni (mp-23) <1 1 0> <1 1 0> 0.014 261.4
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.019 326.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.020 243.1
SiC (mp-11714) <1 1 0> <1 0 0> 0.020 323.4
BN (mp-984) <0 0 1> <0 0 1> 0.020 130.9
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.020 280.5
Ni (mp-23) <1 1 1> <0 0 1> 0.020 149.6
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.027 196.0
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.032 355.3
LiF (mp-1138) <1 1 1> <1 0 1> 0.035 348.9
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.036 249.2
BN (mp-984) <1 1 0> <1 0 1> 0.039 99.7
SiC (mp-7631) <1 0 0> <0 0 1> 0.040 93.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.040 231.0
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.041 336.6
Cu (mp-30) <1 0 0> <0 0 1> 0.043 168.3
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 0.044 138.6
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.050 203.9
Mg (mp-153) <1 1 1> <0 0 1> 0.054 149.6
KP(HO2)2 (mp-23959) <1 1 0> <1 0 0> 0.065 138.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.066 243.1
C (mp-66) <1 0 0> <0 0 1> 0.069 168.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.072 231.0
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.072 149.6
Ge (mp-32) <1 0 0> <0 0 1> 0.073 168.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.073 149.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.074 355.3
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.078 243.1
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.080 231.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.082 130.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.084 138.6
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.085 299.2
ZnTe (mp-2176) <1 1 1> <1 0 1> 0.088 199.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.089 130.9
InAs (mp-20305) <1 1 1> <1 0 1> 0.090 199.4
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.092 249.2
ZnO (mp-2133) <0 0 1> <1 0 1> 0.093 149.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.095 317.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.097 355.3
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.100 261.4
C (mp-48) <1 1 0> <1 0 1> 0.101 99.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.102 231.0
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.103 299.1
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.104 231.0
Al (mp-134) <1 1 0> <1 0 1> 0.107 299.1
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.108 323.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
93 39 47 -0 0 0
39 93 47 0 0 0
47 47 82 0 0 0
-0 0 0 21 0 0
0 0 0 0 21 -0
0 0 0 0 -0 12
Compliance Tensor Sij (10-12Pa-1)
15.7 -2.8 -7.4 0 0 0
-2.8 15.7 -7.4 0 0 0
-7.4 -7.4 20.7 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 80.5
Shear Modulus GV
20 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Zn Ge_d
Final Energy/Atom
-3.0730 eV
Corrected Energy
-15.3648 eV
-15.3648 eV = -15.3648 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25319

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)