material

YCd2
ID:

mp-1331
DOI:

10.17188/1189513

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
-0.340 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
6.97 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

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]
Ni (mp-23) <1 1 1> <0 0 1> 0.005 21.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.007 192.4
Ni (mp-23) <1 1 0> <1 0 0> 0.007 17.4
Al (mp-134) <1 1 0> <1 0 0> 0.016 69.5
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.016 295.2
Al (mp-134) <1 0 0> <1 1 1> 0.020 147.6
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.024 191.0
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.026 138.9
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.029 192.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.032 295.2
GaAs (mp-2534) <1 0 0> <1 1 1> 0.034 295.2
C (mp-48) <1 1 1> <1 1 0> 0.037 270.7
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.041 69.5
TiO2 (mp-390) <1 1 1> <1 1 0> 0.042 270.7
Al (mp-134) <1 1 1> <0 0 1> 0.046 85.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.046 85.5
GaAs (mp-2534) <1 1 0> <1 0 0> 0.047 138.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.047 85.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.048 156.3
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.049 191.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.051 156.3
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.052 147.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.053 173.6
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.056 137.7
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.059 120.3
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.060 358.0
SiC (mp-11714) <1 0 1> <1 0 1> 0.069 192.8
NaCl (mp-22862) <1 1 0> <1 0 0> 0.071 138.9
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.074 150.4
Ge (mp-32) <1 0 0> <1 1 1> 0.081 295.2
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.081 191.0
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.082 147.6
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.083 104.2
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.086 192.8
CdS (mp-672) <1 1 0> <1 0 0> 0.088 295.2
Si (mp-149) <1 0 0> <1 1 1> 0.088 147.6
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.089 210.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.096 85.5
Ge (mp-32) <1 1 0> <1 0 0> 0.097 138.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.099 210.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.101 277.9
Fe3O4 (mp-19306) <1 0 0> <1 1 1> 0.101 73.8
C (mp-48) <1 0 0> <1 0 0> 0.102 156.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.103 85.5
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.106 156.3
TeO2 (mp-2125) <1 1 0> <1 1 1> 0.107 295.2
C (mp-48) <0 0 1> <0 0 1> 0.110 21.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.110 329.9
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.111 329.9
AlN (mp-661) <1 1 0> <1 0 0> 0.116 191.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
117 36 34 0 0 0
36 117 34 0 0 0
34 34 72 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
10.4 -2.1 -3.9 0 0 0
-2.1 10.4 -3.9 0 0 0
-3.9 -3.9 17.5 0 0 0
0 0 0 36.6 0 0
0 0 0 0 36.6 0
0 0 0 0 0 24.8
Shear Modulus GV
32 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
54 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.26

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2Pt (mp-13548) 0.0031 0.002 2
Co2As (mp-22210) 0.0248 0.252 2
CaH2 (mp-24809) 0.0542 0.056 2
SrF2 (mp-1019258) 0.0490 0.174 2
YbHg2 (mp-570749) 0.0788 0.020 2
CaHgPb (mp-20879) 0.3292 0.099 3
YbHgPb (mp-571493) 0.2028 0.099 3
CeTlCd (mp-1018668) 0.2028 0.018 3
HfGaCu (mp-1018714) 0.4539 0.000 3
SmTlCd (mp-1019255) 0.3571 0.008 3
Pu (mp-582819) 0.6628 0.193 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
65
U Values
--
Pseudopotentials
VASP PAW: Y_sv Cd
Final Energy/Atom
-3.1059 eV
Corrected Energy
-9.3176 eV
-9.3176 eV = -9.3176 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)