material

YCd3

ID:

mp-2349

DOI:

10.17188/1199544


Tags: Yttrium cadmium (1/3) 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
Unknown
Formation Energy / Atom
-0.301 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
7.35 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.016 95.2
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.017 316.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.024 269.0
MoS2 (mp-1434) <1 1 0> <0 0 1> 0.025 235.7
C (mp-48) <1 0 0> <1 1 0> 0.037 192.7
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.037 257.0
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.038 175.6
ZnO (mp-2133) <0 0 1> <0 1 0> 0.039 140.5
C (mp-48) <0 0 1> <0 1 0> 0.040 105.4
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.041 140.5
Cu (mp-30) <1 0 0> <0 0 1> 0.042 78.6
MgO (mp-1265) <1 1 0> <0 1 1> 0.051 258.2
Al (mp-134) <1 1 1> <0 1 0> 0.059 140.5
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.066 321.2
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.068 285.7
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.069 285.7
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.073 281.0
GaN (mp-804) <0 0 1> <1 0 1> 0.075 285.7
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.077 285.7
ZnO (mp-2133) <1 0 0> <1 0 1> 0.080 190.5
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.089 215.2
C (mp-48) <1 0 1> <1 0 0> 0.092 161.4
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.104 281.0
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.113 285.7
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.114 281.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.114 321.2
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.118 215.2
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.130 203.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.131 321.2
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.135 161.4
LaF3 (mp-905) <1 0 0> <0 1 0> 0.135 105.4
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.137 269.0
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.141 281.0
TiO2 (mp-390) <1 0 0> <1 1 0> 0.142 257.0
GaTe (mp-542812) <1 0 0> <1 0 0> 0.145 269.0
AlN (mp-661) <0 0 1> <0 0 1> 0.147 235.7
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.160 215.2
SiC (mp-8062) <1 1 1> <1 0 0> 0.162 269.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.169 269.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.173 269.0
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.175 245.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.176 235.7
Si (mp-149) <1 0 0> <0 0 1> 0.184 235.7
CdS (mp-672) <1 1 0> <0 1 0> 0.186 245.9
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.187 210.7
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.193 192.7
Al (mp-134) <1 0 0> <0 1 0> 0.198 210.7
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.201 269.0
Cu (mp-30) <1 1 0> <1 1 1> 0.209 203.0
Te2W (mp-22693) <0 1 1> <0 0 1> 0.210 235.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
64 49 46 0 0 0
49 89 28 0 0 0
46 28 109 0 0 0
0 0 0 25 0 0
0 0 0 0 38 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
36.5 -16.7 -11 0 0 0
-16.7 19.9 1.9 0 0 0
-11 1.9 13.2 0 0 0
0 0 0 40.7 0 0
0 0 0 0 26.3 0
0 0 0 0 0 43.8
Shear Modulus GV
26 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
1.29
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Y_sv Cd
Final Energy/Atom
-2.6035 eV
Corrected Energy
-20.8278 eV
-20.8278 eV = -20.8278 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2835
  • 102086

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)