material

CdSb

ID:

mp-1321

DOI:

10.17188/1189458


Tags: Cadmium antimonide (1/1)

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
Unknown
Formation Energy / Atom
-0.047 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
6.39 g/cm3

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

Decomposes To
Stable
Band Gap
0.346 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
Pbca [61]
Hall
-P 2ac 2ab
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.006 278.1
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.006 173.2
TePb (mp-19717) <1 0 0> <0 1 0> 0.012 173.2
MgF2 (mp-1249) <1 1 1> <0 1 1> 0.015 240.5
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.031 277.0
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.031 277.0
Mg (mp-153) <1 1 1> <0 0 1> 0.034 333.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.034 221.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.040 333.7
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.044 280.9
BN (mp-984) <0 0 1> <0 1 0> 0.049 288.7
ZnO (mp-2133) <1 0 1> <0 1 1> 0.058 80.2
ZnO (mp-2133) <1 0 0> <0 1 0> 0.064 173.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.065 166.8
Te2W (mp-22693) <0 1 1> <1 0 0> 0.068 294.9
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.091 173.2
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.093 57.7
SiC (mp-7631) <1 0 1> <0 0 1> 0.093 333.7
CdTe (mp-406) <1 0 0> <0 1 0> 0.099 173.2
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.099 217.8
CdS (mp-672) <1 0 1> <1 0 0> 0.111 294.9
InSb (mp-20012) <1 0 0> <0 1 0> 0.115 173.2
Ag (mp-124) <1 0 0> <1 0 1> 0.116 277.0
PbSe (mp-2201) <1 1 0> <1 0 0> 0.117 221.1
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.123 280.9
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.125 288.7
Au (mp-81) <1 0 0> <1 0 1> 0.128 277.0
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.128 221.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.131 278.1
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.137 173.2
GaSb (mp-1156) <1 1 0> <1 0 0> 0.138 221.1
GaSe (mp-1943) <1 1 0> <0 1 0> 0.146 115.5
SiC (mp-11714) <1 0 1> <0 1 0> 0.148 230.9
C (mp-48) <0 0 1> <0 0 1> 0.153 278.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.155 294.9
AlN (mp-661) <1 1 0> <1 0 1> 0.157 277.0
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.158 221.1
CdSe (mp-2691) <1 1 0> <1 0 0> 0.159 221.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.161 333.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.162 333.7
CdS (mp-672) <0 0 1> <0 1 0> 0.162 288.7
Al2O3 (mp-1143) <1 1 0> <0 0 1> 0.164 111.2
C (mp-48) <1 0 1> <1 0 0> 0.167 294.9
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.173 160.3
TePb (mp-19717) <1 1 0> <0 1 1> 0.177 240.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.186 278.1
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.189 57.7
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.189 288.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.192 166.8
GaSe (mp-1943) <1 1 1> <0 1 1> 0.205 240.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
69 27 30 0 0 0
27 64 25 0 0 0
30 25 57 0 0 0
0 0 0 22 0 0
0 0 0 0 19 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
20.4 -5.3 -8.5 0 0 0
-5.3 20.3 -6 0 0 0
-8.5 -6 24.6 0 0 0
0 0 0 44.9 0 0
0 0 0 0 53.8 0
0 0 0 0 0 78.4
Shear Modulus GV
18 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
39 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Cd Sb
Final Energy/Atom
-2.5668 eV
Corrected Energy
-41.0683 eV
-41.0683 eV = -41.0683 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 620394
  • 620395
  • 52830
  • 52831

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)