material

CoSb3
ID:

mp-1317
DOI:

10.17188/1189431

Tags: Cobalt antimonide (1/3) - nano-sized Cobalt antimonide (1/3) Kieftite

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
-0.184 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
7.44 g/cm3

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

Decomposes To
Stable
Band Gap
0.165 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 34048 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations
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]
C (mp-66) <1 0 0> <1 0 0> 0.000 166.2
Ge (mp-32) <1 0 0> <1 0 0> 0.000 166.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.009 83.1
GaN (mp-804) <0 0 1> <1 1 1> 0.012 143.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.021 166.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.046 117.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.049 166.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.179 117.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.190 83.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.263 235.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.278 166.2
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.305 249.3
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.385 235.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.504 166.2
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.540 249.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.689 249.3
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.778 249.3
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.920 117.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.996 83.1
TePb (mp-19717) <1 1 0> <1 1 0> 1.069 117.5
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 1.079 249.3
TePb (mp-19717) <1 0 0> <1 0 0> 1.132 83.1
SiC (mp-7631) <1 1 0> <1 1 0> 1.143 235.0
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 1.170 249.3
TiO2 (mp-2657) <1 1 1> <1 1 0> 1.192 117.5
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 1.543 249.3
AlN (mp-661) <1 0 0> <1 1 0> 1.606 235.0
InSb (mp-20012) <1 1 0> <1 0 0> 1.847 249.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 2.031 166.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 2.057 117.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
181 37 37 0 0 0
37 181 37 0 0 0
37 37 181 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
5.9 -1 -1 0 0 0
-1 5.9 -1 0 0 0
-1 -1 5.9 0 0 0
0 0 0 20.5 0 0
0 0 0 0 20.5 0
0 0 0 0 0 20.5
Shear Modulus GV
58 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
85 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
85 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
35.08 0.00 0.00
0.00 35.08 -0.00
0.00 -0.00 35.08
Dielectric Tensor εij (total)
45.99 0.00 0.00
0.00 45.99 -0.00
0.00 -0.00 45.99
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
35.08
Polycrystalline dielectric constant εpoly
(total)
45.99
Refractive Index n
5.92
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -5.057 23.677 4.713 7.328
pack_evans_james -5.057 23.679 0.522 3.779
vinet -5.058 23.658 4.815 5.803
tait -5.057 23.659 0.528 5.937
birch_euler -5.057 23.672 0.592 0.801
pourier_tarantola -5.060 23.650 0.092 2.843
birch_lagrange -5.067 23.666 0.345 6.406
murnaghan -5.055 23.706 0.508 3.623
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sn3Te3Ir2 (mp-5142) 0.2792 0.000 3
Co2(GeSe)3 (mp-5094) 0.2737 0.000 3
Co2(SnTe)3 (mp-866481) 0.3301 0.000 3
Co2(SnSe)3 (mp-570152) 0.2022 0.000 3
Co2(GeS)3 (mp-2956) 0.2929 0.000 3
Li2SnTeO6 (mp-8673) 0.5030 0.000 4
Li3MnNb4O12 (mp-782651) 0.5387 0.021 4
Li3Nb4ZnO12 (mp-756376) 0.5409 0.037 4
CrFe(BiO3)2 (mp-559001) 0.5046 0.006 4
Mn2FeWO6 (mp-1078277) 0.5033 0.104 4
FeSb3 (mp-971669) 0.0680 0.000 2
Sb3Ir (mp-1239) 0.2149 0.000 2
CoP3 (mp-1944) 0.4849 0.000 2
Sb3Rh (mp-2395) 0.2018 0.000 2
CoAs3 (mp-452) 0.2734 0.000 2
Li4Fe2TeWO12 (mp-768021) 0.5435 0.076 5
CaLaFeSbO6 (mvc-8959) 0.6295 0.000 5
CaLaFeBiO6 (mvc-8967) 0.5939 0.044 5
Li4Cr2TeWO12 (mp-775566) 0.6292 0.080 5
Li4Mn2TeWO12 (mp-768044) 0.6008 0.059 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/pssa.201532614
Bi2Te3-based nanowires, thin films, and nanostructured bulk as well as CoSb3-based thin films were prepared and characterized as follows: [...]
10.1007/s10853-012-6891-3
Laser fragmentation, using a pulsed-Nd:YAG laser (Continuum Powerlite Precision 8000, repetition rate=10Hz, output energy: 400mJ, pulse duration: 7ns, wavelength: 1064nm), of micron-sized PbTe p [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CoSb3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Co Sb
Final Energy/Atom
-5.0571 eV
Corrected Energy
-80.9140 eV
-80.9140 eV = -80.9140 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 34048
  • 161491
  • 97616
  • 97732
  • 153504
  • 62110
  • 76122
  • 41620
  • 164980
  • 624902
  • 190320
  • 79137
  • 62111
  • 99532
  • 44715
  • 55452
  • 190326
Submitted by
User remarks:
  • Cobalt antimonide (1/3)
  • Kieftite

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)