material

Ca(CdP)2

ID:

mp-9570

DOI:

10.17188/1313341


Tags: High pressure experimental phase Calcium cadmium phosphide (1/2/2) Calcium dicadmium phosphide

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
-0.567 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
4.75 g/cm3

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

Decomposes To
Stable
Band Gap
0.809 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
GaP (mp-2490) <1 1 1> <0 0 1> 0.000 210.2
Al (mp-134) <1 1 1> <0 0 1> 0.001 113.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.004 210.2
Au (mp-81) <1 1 1> <0 0 1> 0.007 210.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.017 113.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.018 210.2
WS2 (mp-224) <1 0 0> <1 1 0> 0.024 317.6
SiC (mp-11714) <0 0 1> <1 0 1> 0.024 172.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.027 122.2
SiC (mp-7631) <0 0 1> <1 0 1> 0.028 172.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.034 307.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.035 152.8
Mg (mp-153) <0 0 1> <0 0 1> 0.036 113.2
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.037 258.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.045 307.3
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.046 152.8
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.048 105.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.050 307.3
Au (mp-81) <1 1 0> <1 0 1> 0.052 172.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.059 275.0
InSb (mp-20012) <1 0 0> <1 1 1> 0.061 221.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.065 210.2
CdTe (mp-406) <1 0 0> <1 1 1> 0.071 221.4
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.071 172.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.071 210.2
Ni (mp-23) <1 1 1> <0 0 1> 0.072 64.7
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.077 276.7
Ag (mp-124) <1 1 0> <1 0 1> 0.078 172.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.080 64.7
C (mp-66) <1 0 0> <1 0 0> 0.085 152.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.095 183.4
C (mp-66) <1 1 0> <1 0 0> 0.095 213.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.101 194.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.105 64.7
SiC (mp-7631) <1 1 1> <1 0 1> 0.107 242.0
BN (mp-984) <0 0 1> <0 0 1> 0.109 16.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.110 194.1
Si (mp-149) <1 1 1> <0 0 1> 0.113 210.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.118 275.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.120 194.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.121 210.2
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.121 258.7
TePb (mp-19717) <1 1 0> <0 0 1> 0.132 242.6
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.136 258.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.139 152.8
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.140 105.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.141 242.6
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.145 158.8
ZnO (mp-2133) <1 1 0> <1 0 1> 0.147 276.6
Ag (mp-124) <1 0 0> <1 1 1> 0.150 221.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
114 39 30 2 -0 -0
39 114 30 -2 0 -0
30 30 89 0 -0 -0
2 -2 0 31 -0 0
-0 0 -0 -0 31 2
-0 -0 -0 0 2 38
Compliance Tensor Sij (10-12Pa-1)
10.4 -2.9 -2.6 -0.7 0 0
-2.9 10.4 -2.6 0.7 0 0
-2.6 -2.6 12.9 0 0 0
-0.7 0.7 0 32 0 0
0 0 0 0 32 -1.4
0 0 0 0 -1.4 26.5
Shear Modulus GV
35 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2NiO2 (mp-19308) 0.1137 0.000 3
Mg(AlSi)2 (mp-3833) 0.1141 0.029 3
Li2CoO2 (mp-775097) 0.1044 0.021 3
Ca(CdAs)2 (mp-7067) 0.0961 0.000 3
Eu(CdP)2 (mp-22609) 0.1061 0.000 3
Li6Mn(FeO3)2 (mp-764386) 0.2001 0.038 4
LiFeCuS2 (mp-755288) 0.3018 0.120 4
Mg3As2 (mp-7891) 0.1499 0.019 2
Pu2O3 (mp-21423) 0.2770 0.067 2
Mg3Bi2 (mp-569018) 0.2698 0.000 2
Mg3Sb2 (mp-2646) 0.1998 0.000 2
Sc2O3 (mp-13060) 0.2274 0.132 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: P Ca_sv Cd
Final Energy/Atom
-3.4989 eV
Corrected Energy
-17.4944 eV
-17.4944 eV = -17.4944 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 619198
  • 100063
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium cadmium phosphide (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)