material

Yb(CdSb)2
ID:

mp-9257
DOI:

10.17188/1313096

Tags: Ytterbium(II) dicadmium antimonide Ytterbium cadmium antimonide (1/2/2)

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
NM
Formation Energy / Atom
-0.469 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
7.27 g/cm3

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

Decomposes To
Stable
Band Gap
0.104 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 419690 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

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]
PbS (mp-21276) <1 1 1> <0 0 1> 0.006 250.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.006 57.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.009 57.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.009 77.1
Ge (mp-32) <1 1 1> <0 0 1> 0.013 57.8
ZnO (mp-2133) <1 0 0> <1 0 1> 0.017 122.2
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.027 269.8
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.029 325.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.030 248.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.032 251.1
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.033 285.1
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.035 130.1
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.038 248.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.038 186.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.041 186.4
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.042 322.9
Ni (mp-23) <1 0 0> <1 0 1> 0.043 285.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.046 57.8
TeO2 (mp-2125) <1 1 0> <1 1 1> 0.047 195.2
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.053 322.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.058 250.6
Ge (mp-32) <1 1 0> <1 1 0> 0.059 186.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.061 308.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.062 134.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.063 179.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.066 77.1
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.068 260.2
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.069 248.5
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.072 325.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.075 57.8
ZnO (mp-2133) <1 1 1> <1 0 1> 0.077 285.1
Au (mp-81) <1 1 1> <0 0 1> 0.077 366.2
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.079 325.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.081 77.1
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.081 287.0
BN (mp-984) <0 0 1> <0 0 1> 0.083 134.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.086 77.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.087 134.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.087 179.4
AlN (mp-661) <1 0 1> <1 0 1> 0.089 162.9
Cu (mp-30) <1 1 0> <1 0 1> 0.095 203.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.101 186.4
AlN (mp-661) <1 1 1> <1 1 1> 0.103 260.2
AlN (mp-661) <1 0 0> <1 0 0> 0.104 143.5
AlN (mp-661) <1 1 0> <1 1 0> 0.104 248.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.104 248.5
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.106 325.3
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.107 325.3
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.109 130.1
Al (mp-134) <1 1 1> <0 0 1> 0.109 250.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
79 30 22 2 0 0
30 79 22 -2 0 0
22 22 64 0 0 0
2 -2 0 17 0 0
0 0 0 0 17 2
0 0 0 0 2 24
Compliance Tensor Sij (10-12Pa-1)
15.7 -5 -3.6 -2.1 0 0
-5 15.7 -3.6 2.1 0 0
-3.6 -3.6 18 0 0 0
-2.1 2.1 0 59 0 0
0 0 0 0 59 -4.2
0 0 0 0 -4.2 41.3
Shear Modulus GV
22 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca(CdSb)2 (mp-7430) 0.0305 0.000 3
Mg(AlSi)2 (mp-3833) 0.1390 0.056 3
Ca(MgBi)2 (mp-29208) 0.1151 0.000 3
Yb(MgBi)2 (mp-1068042) 0.1126 0.000 3
Ca(CdAs)2 (mp-7067) 0.0482 0.000 3
Li6Mn(FeO3)2 (mp-764386) 0.2494 0.040 4
LiFeCuS2 (mp-755288) 0.3059 0.262 4
Mg3As2 (mp-7891) 0.1941 0.018 2
Pu2O3 (mp-21423) 0.3284 0.073 2
Mg3Bi2 (mp-569018) 0.1664 0.000 2
Mg3Sb2 (mp-2646) 0.0963 0.000 2
Sc2O3 (mp-13060) 0.3552 0.132 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: Yb_2 Cd Sb
Final Energy/Atom
-2.7906 eV
Corrected Energy
-14.3369 eV
Uncorrected energy = -13.9529 eV Composition-based energy adjustment (-0.192 eV/atom x 2.0 atoms) = -0.3840 eV Corrected energy = -14.3369 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 419690
  • 78989
Submitted by
User remarks:
  • Ytterbium cadmium antimonide (1/2/2)

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)