material

CaCuSb

ID:

mp-5910

DOI:

10.17188/1277174


Tags: Calcium copper(I) antimonide Calcium copper antimonide (1/1/1)

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
-0.675 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
5.28 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
Si (mp-149) <1 1 0> <1 1 0> 0.001 126.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.001 126.9
Si (mp-149) <1 1 1> <0 0 1> 0.002 51.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.002 224.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.003 51.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.003 328.6
Si (mp-149) <1 0 0> <0 0 1> 0.003 328.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.008 224.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.011 207.5
Au (mp-81) <1 1 1> <0 0 1> 0.012 121.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.014 292.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.025 121.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.028 329.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.030 190.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.035 276.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.036 292.9
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.038 138.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.038 190.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.039 329.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.048 17.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.049 69.2
Ag (mp-124) <1 0 0> <1 0 0> 0.053 292.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.056 317.1
C (mp-48) <0 0 1> <0 0 1> 0.056 69.2
Ag (mp-124) <1 1 1> <0 0 1> 0.057 121.1
PbS (mp-21276) <1 0 0> <1 0 1> 0.057 324.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.068 126.9
Cu (mp-30) <1 0 0> <0 0 1> 0.069 276.7
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.073 131.5
Ge (mp-32) <1 1 0> <1 1 0> 0.079 190.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.082 253.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.082 224.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.083 126.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.084 259.4
Au (mp-81) <1 0 0> <1 0 0> 0.084 292.9
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.086 121.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.087 69.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.095 155.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.098 51.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.098 329.6
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.099 253.7
InP (mp-20351) <1 0 0> <1 0 1> 0.102 324.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.105 155.6
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.105 253.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.109 276.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.117 329.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.118 276.7
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.121 317.1
C (mp-66) <1 0 0> <1 0 1> 0.131 202.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.132 126.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 46 23 0 0 0
46 133 23 0 0 0
23 23 62 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
8.9 -2.6 -2.3 0 0 0
-2.6 8.9 -2.3 0 0 0
-2.3 -2.3 17.8 0 0 0
0 0 0 35.8 0 0
0 0 0 0 35.8 0
0 0 0 0 0 23
Shear Modulus GV
36 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
0.58
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Cu_pv Sb
Final Energy/Atom
-4.0826 eV
Corrected Energy
-24.4957 eV
-24.4957 eV = -24.4957 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 42137
  • 659589

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)