material

CdGeP2

ID:

mp-3668

DOI:

10.17188/1207212


Tags: Cadmium germanium phosphide Cadmium germanium diphosphide

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
-0.098 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
4.43 g/cm3

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

Decomposes To
Stable
Band Gap
0.646 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.007 90.2
Si (mp-149) <1 0 0> <0 0 1> 0.007 270.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.008 191.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.009 270.1
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.010 216.4
InAs (mp-20305) <1 1 0> <1 0 1> 0.011 216.4
SiC (mp-8062) <1 1 0> <1 0 1> 0.013 216.4
C (mp-66) <1 1 0> <1 1 1> 0.016 288.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.018 63.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.018 303.9
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.020 168.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.026 303.9
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.026 270.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.029 303.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.033 270.1
C (mp-48) <1 0 0> <1 0 1> 0.036 288.6
Mg (mp-153) <1 1 1> <0 0 1> 0.042 270.1
GaN (mp-804) <1 0 0> <1 0 1> 0.043 288.6
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.044 168.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.044 288.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.046 288.8
CdSe (mp-2691) <1 1 0> <1 0 1> 0.051 216.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.054 270.1
BN (mp-984) <0 0 1> <0 0 1> 0.056 270.1
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.059 318.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.060 191.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.060 191.3
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.065 63.8
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.069 67.5
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.072 270.1
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.072 72.1
GaSb (mp-1156) <1 1 0> <1 0 1> 0.073 216.4
Ni (mp-23) <1 0 0> <0 0 1> 0.081 303.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.081 33.8
GaN (mp-804) <1 0 1> <1 0 0> 0.082 191.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.084 135.1
BN (mp-984) <1 0 0> <1 0 1> 0.086 288.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.086 303.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.094 168.8
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.096 303.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.100 270.1
GaTe (mp-542812) <1 0 0> <1 1 0> 0.105 90.2
Mg (mp-153) <1 0 1> <1 0 0> 0.106 191.3
PbSe (mp-2201) <1 1 0> <1 0 1> 0.107 216.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.112 255.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.126 191.3
GaN (mp-804) <0 0 1> <1 0 0> 0.126 318.8
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.129 236.4
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.133 318.8
WS2 (mp-224) <1 1 1> <1 0 0> 0.134 318.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 48 51 0 0 0
48 99 51 0 0 0
51 51 91 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
15.3 -4.1 -6.3 0 0 0
-4.1 15.3 -6.3 0 0 0
-6.3 -6.3 18.1 0 0 0
0 0 0 21.4 0 0
0 0 0 0 21.4 0
0 0 0 0 0 22.1
Shear Modulus GV
37 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.63
Poisson's Ratio
0.27

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 -0.08516
0.00000 0.00000 0.00000 -0.08497 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.12540 0.00000
Piezoelectric Modulus ‖eijmax
0.12540 C/m2
Crystallographic Direction vmax
0.00000
-1.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
12.66 0.00 0.00
0.00 12.66 0.00
0.00 0.00 13.05
Dielectric Tensor εij (total)
15.42 0.00 0.00
0.00 15.42 0.00
0.00 0.00 15.47
Polycrystalline dielectric constant εpoly
(electronic contribution)
12.79
Polycrystalline dielectric constant εpoly
(total)
15.43
Refractive Index n
3.58
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -4.184 23.172 3.607 6.848
pack_evans_james -4.184 23.174 0.399 3.619
vinet -4.185 23.156 3.679 5.549
tait -4.185 23.156 0.404 5.769
birch_euler -4.184 23.169 0.453 0.634
pourier_tarantola -4.186 23.149 0.070 2.681
birch_lagrange -4.191 23.163 0.262 6.282
murnaghan -4.183 23.200 0.390 3.472
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CdGeAs2 (mp-4953) 0.0674 0.000 3
MgGeP2 (mp-34903) 0.0401 0.013 3
GaAgSe2 (mp-5518) 0.0317 0.000 3
AlAgSe2 (mp-14091) 0.0855 0.000 3
MgSiSb2 (mp-1078680) 0.0322 0.115 3
MnCu2SnSe4 (mp-22400) 0.1657 0.000 4
MnCu2SnTe4 (mp-1025532) 0.1637 0.000 4
CdCu2SnSe4 (mp-16565) 0.1470 0.005 4
ZnCu2SnSe4 (mvc-16089) 0.1671 0.008 4
CdCu2SnS4 (mp-1078292) 0.1541 0.000 4
BeP2 (mp-27148) 0.2233 0.000 2
BC7 (mp-1078935) 0.2164 0.207 2
BC5 (mp-1018649) 0.2048 0.268 2
BC7 (mp-1079046) 0.1824 0.239 2
BC5 (mp-1095514) 0.1935 0.293 2
Sn (mp-949028) 0.1926 0.027 1
Si (mp-971662) 0.1939 0.063 1
C (mp-569517) 0.3162 0.144 1
C (mp-569567) 0.3161 0.173 1
Ge (mp-1091415) 0.3163 0.022 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: P Ge_d Cd
Final Energy/Atom
-4.1847 eV
Corrected Energy
-33.4775 eV
-33.4775 eV = -33.4775 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42895
  • 619939
  • 619937
  • 600509
  • 619941
  • 657299
  • 619934
  • 100467
  • 22186
Submitted by
User remarks:
  • Cadmium germanium phosphide

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)