material

CdAu
ID:

mp-16886
DOI:

10.17188/1192221

Tags: Gold cadmium (1/1) Gold cadmium (1.01/0.99)

Material Details

Final Magnetic Moment
0.004 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
-0.160 eV

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

Energy Above Hull / Atom
0.015 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
13.09 g/cm3

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

Decomposes To
CdAu
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
P31m [157]
Hall
P 3 2
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 58408 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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) <0 0 1> <0 0 1> 0.001 175.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.002 99.2
BN (mp-984) <0 0 1> <0 0 1> 0.009 234.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.022 257.8
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.026 230.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.032 234.2
BN (mp-984) <1 0 0> <1 0 0> 0.033 347.2
WS2 (mp-224) <1 1 0> <0 0 1> 0.043 234.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.044 58.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.051 58.5
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.053 257.8
GaAs (mp-2534) <1 1 0> <0 0 1> 0.069 234.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.074 175.6
Ge (mp-32) <1 1 0> <0 0 1> 0.075 234.2
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.078 234.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.080 257.8
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.081 207.9
Mg (mp-153) <0 0 1> <0 0 1> 0.095 234.2
WS2 (mp-224) <1 1 1> <0 0 1> 0.095 234.2
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.098 248.0
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.100 297.6
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.104 248.0
C (mp-66) <1 0 0> <1 1 0> 0.107 257.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.118 175.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.121 292.7
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.124 230.2
GaAs (mp-2534) <1 0 0> <1 0 1> 0.136 230.2
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.138 207.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.138 347.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.149 248.0
C (mp-48) <1 1 1> <0 0 1> 0.152 234.2
Cu (mp-30) <1 1 0> <0 0 1> 0.155 292.7
Al (mp-134) <1 0 0> <1 0 1> 0.163 230.2
Ni (mp-23) <1 0 0> <1 1 1> 0.164 207.9
GaTe (mp-542812) <0 0 1> <1 0 0> 0.169 148.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.170 198.4
Cu (mp-30) <1 0 0> <1 0 0> 0.172 198.4
TiO2 (mp-390) <0 0 1> <1 0 1> 0.173 307.0
Ge (mp-32) <1 0 0> <1 0 1> 0.174 230.2
C (mp-48) <0 0 1> <1 0 0> 0.191 347.2
AlN (mp-661) <1 0 0> <1 0 0> 0.191 347.2
Mg (mp-153) <1 0 1> <1 1 0> 0.199 171.8
Ge (mp-32) <1 1 1> <0 0 1> 0.200 58.5
BN (mp-984) <1 0 1> <1 0 1> 0.210 307.0
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.212 230.2
Al (mp-134) <1 1 0> <1 0 1> 0.228 230.2
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.229 230.2
LiF (mp-1138) <1 0 0> <1 0 1> 0.233 230.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.236 234.2
GaN (mp-804) <1 0 1> <1 1 0> 0.238 171.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
135 79 65 0 -8 0
79 135 65 0 8 0
65 65 141 0 0 0
0 0 0 16 0 8
-8 8 0 0 16 0
0 0 0 8 0 28
Compliance Tensor Sij (10-12Pa-1)
14 -7.5 -3 0 11.6 0
-7.5 14 -3 0 -11.6 0
-3 -3 9.8 0 0 0
0 0 0 77.1 0 -23.3
11.6 -11.6 0 0 77.1 0
0 0 0 -23.3 0 43
Shear Modulus GV
25 GPa
Bulk Modulus KV
92 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
92 GPa
Elastic Anisotropy
1.69
Poisson's Ratio
0.39

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ti4Ga3Ni2 (mp-30705) 0.6604 0.052 3
NdInCo2 (mp-1078606) 0.7144 0.054 3
HoInCo2 (mp-1079173) 0.7107 0.044 3
SmInCo2 (mp-1079575) 0.7252 0.022 3
YInCo2 (mp-1079716) 0.7231 0.008 3
Cu10Sn3 (mp-30597) 0.6571 0.026 2
Cu10Sn3 (mp-568495) 0.6189 0.022 2
TiNi (mp-597) 0.5281 0.023 2
TiNi (mp-570810) 0.5192 0.023 2
Mg2Bi (mp-1039091) 0.6359 0.151 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: Cd Au
Final Energy/Atom
-2.2587 eV
Corrected Energy
-40.6567 eV
-40.6567 eV = -40.6567 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 106276
  • 58408
Submitted by
User remarks:
  • Gold cadmium (1.01/0.99)

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)