material

YCd3

ID:

mp-571059

DOI:

10.17188/1276070


Tags: Cadmium yttrium (3/1)

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
-0.278 eV

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

Energy Above Hull / Atom
0.023 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
7.55 g/cm3

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

Decomposes To
YCd3
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 208.0
Ag (mp-124) <1 1 0> <1 1 0> 0.001 73.6
Ag (mp-124) <1 1 1> <1 1 1> 0.001 90.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.003 260.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.005 260.0
Au (mp-81) <1 1 0> <1 1 0> 0.006 73.6
Au (mp-81) <1 1 1> <1 1 1> 0.007 90.1
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.007 208.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.009 52.0
Ni (mp-23) <1 0 0> <1 0 0> 0.013 208.0
Cu (mp-30) <1 0 0> <1 0 0> 0.014 52.0
Ni (mp-23) <1 1 0> <1 1 0> 0.015 294.2
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.015 260.0
Cu (mp-30) <1 1 0> <1 1 0> 0.016 73.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.017 260.0
Cu (mp-30) <1 1 1> <1 1 1> 0.017 90.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.017 220.7
PbSe (mp-2201) <1 1 1> <1 1 1> 0.018 270.2
GaTe (mp-542812) <1 0 1> <1 1 0> 0.023 294.2
Mg (mp-153) <0 0 1> <1 1 1> 0.024 270.2
SiC (mp-11714) <1 0 0> <1 1 0> 0.029 220.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.034 220.7
GaSb (mp-1156) <1 1 1> <1 1 1> 0.036 270.2
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.045 220.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.046 220.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.052 220.7
CdSe (mp-2691) <1 1 1> <1 1 1> 0.054 270.2
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.055 220.7
PbS (mp-21276) <1 1 1> <1 0 0> 0.068 312.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.069 220.7
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.072 270.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.072 260.0
GaN (mp-804) <0 0 1> <1 0 0> 0.081 312.1
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.083 220.7
Te2W (mp-22693) <1 1 0> <1 1 0> 0.085 220.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.087 260.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.098 208.0
AlN (mp-661) <0 0 1> <1 1 0> 0.099 294.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.111 90.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.112 312.1
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.112 220.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.112 312.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.113 270.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.115 260.0
BN (mp-984) <1 1 0> <1 1 1> 0.120 270.2
SiC (mp-11714) <1 1 0> <1 1 0> 0.121 220.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.122 260.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.122 208.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.124 260.0
C (mp-66) <1 0 0> <1 0 0> 0.126 52.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
64 51 51 0 0 0
51 64 51 0 0 0
51 51 64 0 0 0
0 0 0 37 0 0
0 0 0 0 37 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
55.2 -24.6 -24.6 0 0 0
-24.6 55.2 -24.6 0 0 0
-24.6 -24.6 55.2 0 0 0
0 0 0 26.8 0 0
0 0 0 0 26.8 0
0 0 0 0 0 26.8
Shear Modulus GV
25 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
4.94
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Y_sv Cd
Final Energy/Atom
-2.5805 eV
Corrected Energy
-10.3221 eV
-10.3221 eV = -10.3221 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102085

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)