material

Eu(CdSb)2
ID:

mp-19774
DOI:

10.17188/1194978

Tags: Europium dicadmium diantimonide

Material Details

Final Magnetic Moment
6.966 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.498 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
6.79 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 78988 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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]
Ni (mp-23) <1 1 1> <0 0 1> 0.000 255.9
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.004 330.4
Mg (mp-153) <0 0 1> <0 0 1> 0.005 78.8
Te2W (mp-22693) <1 0 0> <1 0 0> 0.006 293.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.010 177.2
AlN (mp-661) <0 0 1> <0 0 1> 0.010 59.1
Al (mp-134) <1 1 1> <0 0 1> 0.019 255.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.027 78.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.027 78.8
Si (mp-149) <1 1 0> <1 1 0> 0.028 127.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.030 127.2
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.032 254.4
BN (mp-984) <0 0 1> <0 0 1> 0.033 137.8
Ag (mp-124) <1 0 0> <0 0 1> 0.035 137.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.039 183.6
KCl (mp-23193) <1 1 0> <1 0 1> 0.042 291.6
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.046 157.5
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.047 291.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.047 137.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.051 255.9
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.052 254.4
C (mp-66) <1 0 0> <1 0 1> 0.069 291.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.070 127.2
Au (mp-81) <1 0 0> <0 0 1> 0.072 137.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.075 254.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.076 190.8
TeO2 (mp-2125) <1 1 0> <1 1 1> 0.076 199.7
C (mp-48) <1 0 0> <1 1 0> 0.085 190.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.085 127.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.090 254.4
Au (mp-81) <1 1 0> <0 0 1> 0.093 98.4
GaTe (mp-542812) <1 0 0> <0 0 1> 0.097 177.2
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.097 291.6
Ag (mp-124) <1 1 0> <0 0 1> 0.104 98.4
TiO2 (mp-390) <1 0 1> <1 1 0> 0.106 318.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.106 236.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.107 127.2
C (mp-48) <1 1 1> <0 0 1> 0.113 236.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.114 255.9
LiF (mp-1138) <1 0 0> <1 1 1> 0.114 66.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.114 19.7
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.120 254.4
Ge (mp-32) <1 1 0> <1 1 0> 0.133 190.8
LaF3 (mp-905) <1 1 0> <0 0 1> 0.134 275.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.134 59.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.138 183.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.143 73.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.143 59.1
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.143 133.1
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.144 208.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
73 26 23 -4 0 0
26 73 23 4 0 0
23 23 57 0 0 0
-4 4 0 16 0 0
0 0 0 0 16 -4
0 0 0 0 -4 23
Compliance Tensor Sij (10-12Pa-1)
17.4 -4.9 -5.1 5.1 0 0
-4.9 17.4 -5.1 -5.1 0 0
-5.1 -5.1 21.7 0 0 0
5.1 -5.1 0 63.1 0 0
0 0 0 0 63.1 10.1
0 0 0 0 10.1 44.7
Shear Modulus GV
20 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca(MgSb)2 (mp-9565) 0.0492 0.000 3
Ca(MgAs)2 (mp-9564) 0.0584 0.000 3
Sr(CdSb)2 (mp-7432) 0.0602 0.000 3
Eu(CdAs)2 (mp-1070314) 0.0490 0.000 3
Yb(MgSb)2 (mp-10996) 0.0567 0.000 3
Li6Mn(FeO3)2 (mp-764386) 0.2395 0.040 4
LiFeCuS2 (mp-755288) 0.2765 0.262 4
Pu2O3 (mp-908430) 0.2198 0.073 2
Mg3As2 (mp-7891) 0.1898 0.018 2
Bi2O3 (mp-1017552) 0.1965 0.071 2
Pu2O3 (mp-21423) 0.1688 0.073 2
Ce2O3 (mp-2721) 0.2222 0.044 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: Eu Cd Sb
Final Energy/Atom
-4.5709 eV
Corrected Energy
-22.8546 eV
-22.8546 eV = -22.8546 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 78988
Submitted by
User remarks:
  • Europium dicadmium diantimonide

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)