material

Sr(CdSb)2

ID:

mp-7432

DOI:

10.17188/1287975


Tags: High pressure experimental phase Antimony cadmium strontium (2:2:1)

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
Non-magnetic
Formation Energy / Atom
-0.514 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
5.86 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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaTe (mp-542812) <1 0 1> <1 1 0> 0.002 197.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.003 189.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.003 239.2
GaTe (mp-542812) <1 0 0> <0 0 1> 0.005 179.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.005 259.1
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.005 342.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.005 19.9
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.011 189.6
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.015 265.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.018 189.6
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.018 262.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.019 131.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.020 262.8
GaN (mp-804) <1 0 1> <1 0 1> 0.020 171.4
GaN (mp-804) <1 1 1> <1 1 1> 0.025 274.6
AlN (mp-661) <0 0 1> <0 0 1> 0.027 59.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.027 179.4
GaN (mp-804) <1 1 0> <1 1 0> 0.029 262.8
GaN (mp-804) <1 0 0> <1 0 0> 0.029 151.7
Mg (mp-153) <1 1 0> <1 1 0> 0.030 262.8
Mg (mp-153) <1 0 0> <1 0 0> 0.030 151.7
Mg (mp-153) <1 1 1> <1 1 1> 0.031 274.6
Mg (mp-153) <1 0 1> <1 0 1> 0.032 171.4
AlN (mp-661) <1 1 0> <1 1 0> 0.033 328.4
Ag (mp-124) <1 0 0> <1 1 1> 0.036 68.6
SiC (mp-7631) <1 0 0> <1 0 0> 0.044 189.6
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.045 189.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.055 259.1
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.059 227.5
GaN (mp-804) <0 0 1> <0 0 1> 0.062 79.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.073 328.4
Ni (mp-23) <1 1 1> <0 0 1> 0.078 259.1
Au (mp-81) <1 0 0> <1 1 1> 0.083 68.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.084 159.4
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.086 131.4
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.087 214.2
WS2 (mp-224) <1 0 1> <1 0 0> 0.088 227.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.089 189.6
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.089 227.5
LaF3 (mp-905) <1 1 0> <0 0 1> 0.090 279.0
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.096 159.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.097 189.6
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.101 259.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.105 189.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.112 189.6
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.112 274.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.112 179.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.114 179.4
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.116 214.2
GaTe (mp-542812) <0 0 1> <0 0 1> 0.117 299.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
72 25 21 2 0 0
25 72 21 -2 -0 0
21 21 59 0 -0 0
2 -2 0 14 0 -0
0 -0 -0 0 14 2
0 0 0 -0 2 23
Compliance Tensor Sij (10-12Pa-1)
17 -4.9 -4.2 -2.8 0 0
-4.9 17 -4.2 2.8 0 0
-4.2 -4.2 19.9 0 0 0
-2.8 2.8 0 70 0 0
0 0 0 0 70 -5.5
0 0 0 0 -5.5 43.7
Shear Modulus GV
19 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
37 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
37 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca(MgSb)2 (mp-9565) 0.0661 0.000 3
Ca(MgAs)2 (mp-9564) 0.0546 0.000 3
Sr(CdAs)2 (mp-7771) 0.0339 0.000 3
Eu(MgSb)2 (mp-582736) 0.0765 0.000 3
Eu(CdSb)2 (mp-19774) 0.0602 0.000 3
Li6Mn(FeO3)2 (mp-764386) 0.2445 0.038 4
LiFeCuS2 (mp-755288) 0.2674 0.120 4
Pu2O3 (mp-908430) 0.2480 0.069 2
Mg3As2 (mp-7891) 0.2374 0.019 2
Bi2O3 (mp-1017552) 0.2210 0.070 2
Pu2O3 (mp-21423) 0.1975 0.067 2
Ce2O3 (mp-2721) 0.2440 0.039 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: Sr_sv Cd Sb
Final Energy/Atom
-2.8679 eV
Corrected Energy
-14.3397 eV
-14.3397 eV = -14.3397 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 12153
Submitted by
User remarks:
  • High pressure experimental phase
  • Antimony cadmium strontium (2:2:1)

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)