material

Cd
ID:

mp-94
DOI:

10.17188/1313191

Tags: Cadmium Cadmium - nanocrystalline

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
0.014 eV

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

Energy Above Hull / Atom
0.014 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
8.02 g/cm3

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

Decomposes To
Cd
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 52264 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]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 23.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.001 31.3
AlN (mp-661) <0 0 1> <0 0 1> 0.001 101.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.002 242.9
Ni (mp-23) <1 1 1> <0 0 1> 0.002 148.9
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.003 154.8
Ga2O3 (mp-886) <1 1 1> <1 1 1> 0.006 255.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.008 101.9
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.008 216.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.010 70.5
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.011 156.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.012 23.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.013 195.9
Au (mp-81) <1 1 0> <1 1 0> 0.014 123.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.015 195.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.015 154.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.015 141.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.020 321.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.027 143.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.028 35.7
BN (mp-984) <0 0 1> <0 0 1> 0.028 70.5
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.034 312.2
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.035 160.9
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.036 278.6
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.036 31.0
Ag (mp-124) <1 1 0> <1 1 0> 0.038 123.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.040 211.5
Al (mp-134) <1 1 1> <0 0 1> 0.043 195.9
ZnO (mp-2133) <1 0 1> <1 1 1> 0.044 159.7
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.044 156.1
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.045 97.6
CdS (mp-672) <1 0 1> <0 0 1> 0.047 164.5
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.047 156.1
InP (mp-20351) <1 0 0> <1 0 0> 0.051 35.7
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.051 312.2
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> 0.053 214.7
GaN (mp-804) <1 0 0> <1 0 1> 0.053 136.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.054 71.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.054 321.2
GaTe (mp-542812) <0 1 0> <0 0 1> 0.058 188.0
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.061 154.8
AlN (mp-661) <1 1 0> <1 0 1> 0.063 214.7
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.064 214.7
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.065 214.7
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.072 214.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.073 321.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.073 216.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.073 282.1
MgO (mp-1265) <1 1 0> <1 0 1> 0.079 78.1
Mg (mp-153) <1 0 0> <0 0 1> 0.082 148.9
Up to 50 entries displayed.
†minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
0.22 J/m2 (0.01 eV/Å2)
Weighted work function Φ
3.68 eV
Shape factor η
5.94
Surface energy anisotropy αγ
0.272
Miller Indices
(hklm) 		Surface Energy
(J/m2, eV/Å2) 		Work Function
(eV) 		Area Fraction Slab
(CIF)
(0001) 0.16, 0.01 3.63 0.47
(1010) 0.28, 0.02 3.72 0.53
(1011) 0.38, 0.02 3.71 0.00
(1012) 0.39, 0.02 3.90 0.00
(2130) 0.43, 0.03 3.76 0.00
(2021) 0.45, 0.03 3.66 0.00
(2241) 0.45, 0.03 3.87 0.00
(2131) 0.45, 0.03 3.78 0.00
(2112) 0.46, 0.03 3.90 0.00
(2132) 0.48, 0.03 3.69 0.00
(1120) 0.48, 0.03 3.85 0.00
(1121) 0.51, 0.03 3.83 0.00

Grain Boundaries

Reference for grain boundary energies and properties:
Sigma, Σ
 type
rotation axis rotation angle GB plane Energy, 𝛾GB
(J/m2) 		Work of Separation, Wsep
(J/m2) 		Structure
(CIF)
7 twist [0001] 21.79 (0001) 0.10 0.30

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
87 39 28 0 0 0
39 87 28 0 0 0
28 28 43 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
15.8 -4.7 -7.3 0 0 0
-4.7 15.8 -7.3 0 0 0
-7.3 -7.3 32.6 0 0 0
0 0 0 89 0 0
0 0 0 0 89 0
0 0 0 0 0 41
Shear Modulus GV
18 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
0.98
Poisson's Ratio
0.33

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -0.908 23.082 2.319 11.360
pack_evans_james -0.908 23.086 0.256 5.118
vinet -0.909 23.030 2.411 8.092
tait -0.908 23.057 0.259 7.370
birch_euler -0.908 23.038 0.299 2.344
pourier_tarantola -0.911 22.984 0.049 4.363
birch_lagrange -0.916 22.995 0.191 7.639
murnaghan -0.907 23.135 0.248 4.830
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Hg3As (mp-973599) 0.0632 0.277 2
KLu (mp-973245) 0.0076 0.570 2
KTm (mp-974062) 0.0538 0.551 2
CsY (mp-984762) 0.0678 0.717 2
CeMg (mp-1038715) 0.1783 0.036 2
Cr (mp-89) 0.6705 0.420 1
N2 (mp-672234) 0.4221 0.000 1
W (mp-1065340) 0.6525 0.491 1
Zn (mp-79) 0.0228 0.000 1
Hg (mp-121) 0.6802 0.027 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: Cd
Final Energy/Atom
-0.9093 eV
Corrected Energy
-1.8186 eV
-1.8186 eV = -1.8186 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 52264
  • 181733
  • 619641
  • 98179
  • 426933
  • 619639
  • 64702
  • 52793
  • 619642
  • 53770
Submitted by
User remarks:
  • Cadmium

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)