material

YCd
ID:

mp-915
DOI:

10.17188/1313005

Tags: High pressure experimental phase Cadmium yttrium (1/1) Yttrium cadmium (1/1)

Material Details

Final Magnetic Moment
0.006 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
-0.360 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
6.30 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
Pm3m [221]
Hall
-P 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 ↑ ↓

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]
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.000 171.3
LaF3 (mp-905) <0 0 1> <1 1 1> 0.000 318.2
Ag (mp-124) <1 1 0> <1 1 0> 0.003 219.8
GaAs (mp-2534) <1 1 1> <1 1 1> 0.005 171.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.008 212.0
InP (mp-20351) <1 0 0> <1 0 0> 0.010 70.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.014 127.2
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.017 226.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.017 353.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.017 113.0
BN (mp-984) <1 0 1> <1 1 1> 0.017 220.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.019 159.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.028 127.2
Ge (mp-32) <1 1 1> <1 1 1> 0.031 171.3
Au (mp-81) <1 1 0> <1 1 0> 0.031 219.8
CdS (mp-672) <1 0 1> <1 0 0> 0.033 325.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.033 127.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.040 97.9
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.043 339.7
SiC (mp-11714) <1 1 1> <1 1 0> 0.044 219.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.048 127.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.052 60.0
GaN (mp-804) <1 0 1> <1 0 0> 0.052 212.0
SiC (mp-11714) <1 0 0> <1 1 0> 0.055 279.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.057 56.5
SiC (mp-7631) <1 0 0> <1 1 0> 0.058 139.9
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.064 179.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.068 127.2
BN (mp-984) <1 1 1> <1 1 0> 0.080 339.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.082 212.0
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.083 141.3
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.085 220.3
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.097 113.0
C (mp-48) <0 0 1> <1 1 0> 0.100 79.9
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.103 40.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.108 226.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.111 159.9
Au (mp-81) <1 0 0> <1 0 0> 0.112 70.7
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.113 339.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.115 254.4
LaF3 (mp-905) <1 1 0> <1 1 0> 0.126 279.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.129 159.9
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.132 279.8
BN (mp-984) <0 0 1> <1 0 0> 0.132 113.0
Mg (mp-153) <1 0 0> <1 0 0> 0.142 84.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.144 219.8
GaTe (mp-542812) <0 0 1> <1 1 0> 0.146 299.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.146 127.2
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.149 293.7
C (mp-66) <1 0 0> <1 0 0> 0.150 113.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
72 49 49 0 0 0
49 72 49 0 0 0
49 49 72 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
31 -12.6 -12.6 0 0 0
-12.6 31 -12.6 0 0 0
-12.6 -12.6 31 0 0 0
0 0 0 24.2 0 0
0 0 0 0 24.2 0
0 0 0 0 0 24.2
Shear Modulus GV
29 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
2.26
Poisson's Ratio
0.31

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -4.044 26.573 3.127 5.513
pack_evans_james -4.044 26.574 0.347 3.173
vinet -4.044 26.560 3.175 4.849
tait -4.044 26.556 0.351 5.303
birch_euler -4.044 26.571 0.392 0.180
pourier_tarantola -4.045 26.554 0.060 2.229
birch_lagrange -4.050 26.562 0.221 5.929
murnaghan -4.043 26.599 0.339 3.052
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
DyYHg2 (mp-971799) 0.0000 0.005 3
Si2HgTe (mp-631331) 0.0000 0.731 3
NpSnRh2 (mp-864834) 0.0000 0.138 3
TmCdPd2 (mp-865982) 0.0000 0.000 3
ErSnRu2 (mp-866285) 0.0000 0.000 3
TiFeCoAs (mp-998974) 0.0000 0.146 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
CeHg (mp-702) 0.0000 0.000 2
TmCu (mp-985) 0.0000 0.000 2
SrCd (mp-30496) 0.0000 0.000 2
HfIr (mp-1002122) 0.0000 0.059 2
DyAs (mp-1010161) 0.0000 0.480 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 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: Y_sv Cd
Final Energy/Atom
-4.0483 eV
Corrected Energy
-8.0966 eV
-8.0966 eV = -8.0966 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 620591
  • 102083
  • 188181
  • 620585
Submitted by
User remarks:
  • High pressure experimental phase
  • Cadmium yttrium (1/1)

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)