material

Ba(CdSb)2
ID:

mp-8150
DOI:

10.17188/1282249

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
-0.549 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
5.98 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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 267.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 61.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 61.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.002 267.3
InP (mp-20351) <1 1 1> <0 0 1> 0.007 61.7
Mg (mp-153) <0 0 1> <0 0 1> 0.008 61.7
Ge (mp-32) <1 0 0> <1 0 0> 0.009 199.1
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.010 275.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.011 267.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.013 199.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.017 144.0
CdS (mp-672) <0 0 1> <0 0 1> 0.020 61.7
C (mp-66) <1 1 1> <0 0 1> 0.021 267.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.021 199.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.023 199.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.026 199.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.027 185.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.028 267.3
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.030 287.9
BN (mp-984) <1 1 1> <1 0 0> 0.035 238.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.036 267.3
Ag (mp-124) <1 1 1> <0 0 1> 0.041 267.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.043 144.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.045 267.3
Mg (mp-153) <1 0 0> <1 0 0> 0.047 199.1
MgO (mp-1265) <1 0 0> <1 1 1> 0.048 72.0
Te2W (mp-22693) <0 0 1> <1 1 1> 0.057 287.9
C (mp-48) <0 0 1> <0 0 1> 0.059 144.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.065 61.7
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.066 287.9
Al (mp-134) <1 1 0> <1 0 0> 0.070 278.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.074 159.3
SiC (mp-11714) <1 1 0> <1 0 1> 0.077 268.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.082 185.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.087 61.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.091 226.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.097 278.7
Au (mp-81) <1 1 1> <0 0 1> 0.100 267.3
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.100 275.9
TiO2 (mp-390) <1 1 0> <1 0 0> 0.100 159.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.103 102.8
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.105 287.9
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.117 159.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.119 185.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.121 185.1
C (mp-48) <1 1 1> <1 0 0> 0.122 238.9
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.124 318.6
Al (mp-134) <1 0 0> <1 0 0> 0.126 199.1
GaN (mp-804) <0 0 1> <0 0 1> 0.127 61.7
BN (mp-984) <1 1 0> <0 0 1> 0.128 267.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
68 22 21 4 0 0
22 68 21 -4 0 0
21 21 58 0 0 0
4 -4 0 14 0 0
0 0 0 0 14 4
0 0 0 0 4 23
Compliance Tensor Sij (10-12Pa-1)
18.2 -4.7 -4.9 -6.5 0 0
-4.7 18.2 -4.9 6.5 0 0
-4.9 -4.9 21 0 0 0
-6.5 6.5 0 77.8 0 0
0 0 0 0 77.8 -13
0 0 0 0 -13 45.8
Shear Modulus GV
19 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Eu(ZnAs)2 (mp-1017559) 0.0279 0.000 3
Eu(AlSi)2 (mp-990880) 0.0525 0.000 3
Ca(ZnP)2 (mp-9569) 0.0708 0.000 3
Eu(AlGe)2 (mp-20151) 0.0596 0.000 3
Eu(AlGe)2 (mp-990876) 0.0687 0.000 3
Li6Mn(FeO3)2 (mp-764386) 0.3539 0.040 4
LiCaGaN2 (mp-570948) 0.7231 0.000 4
LiFeCuS2 (mp-755288) 0.3379 0.262 4
Bi2O3 (mp-1017552) 0.2366 0.071 2
Pu2O3 (mp-21423) 0.2277 0.073 2
Ce2O3 (mp-2721) 0.2234 0.044 2
Th2N3 (mp-1940) 0.2330 0.118 2
Ce2O3 (mp-906096) 0.2300 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: Ba_sv Cd Sb
Final Energy/Atom
-2.9465 eV
Corrected Energy
-14.7326 eV
-14.7326 eV = -14.7326 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)