material

Cu3Sb

ID:

mp-20900

DOI:

10.17188/1196096


Tags: Copper antimonide (3/1) Copper(I) antimonide - kappa Antimony copper (1/3)

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
0.077 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.077 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
8.72 g/cm3

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

Decomposes To
Cu + Sb
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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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]
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.004 47.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.004 86.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.004 281.4
Ni (mp-23) <1 1 0> <1 0 1> 0.005 34.9
BN (mp-984) <1 1 0> <0 1 0> 0.005 167.2
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.006 95.6
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.006 139.7
CdS (mp-672) <1 1 1> <0 0 1> 0.010 259.7
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.010 279.3
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.011 54.8
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.013 279.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.015 86.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.015 86.6
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.015 137.0
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.016 244.4
GaAs (mp-2534) <1 1 0> <1 0 1> 0.017 139.7
Al (mp-134) <1 0 0> <1 0 1> 0.019 244.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.021 281.4
NaCl (mp-22862) <1 1 1> <1 0 1> 0.022 279.3
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.024 174.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.024 281.4
InAs (mp-20305) <1 0 0> <0 1 0> 0.025 191.1
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.026 191.1
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.027 119.4
Si (mp-149) <1 0 0> <0 1 0> 0.028 119.4
CdTe (mp-406) <1 0 0> <1 1 0> 0.029 218.1
Al (mp-134) <1 1 0> <1 0 1> 0.033 69.8
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.035 27.4
SiC (mp-8062) <1 0 0> <0 1 0> 0.036 95.6
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.039 96.7
InSb (mp-20012) <1 0 0> <1 1 0> 0.039 218.1
Te2W (mp-22693) <0 1 0> <0 1 0> 0.040 215.0
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.041 181.8
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.045 86.6
BN (mp-984) <0 0 1> <0 0 1> 0.045 21.6
Ge (mp-32) <1 1 0> <1 0 1> 0.050 139.7
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.053 95.6
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.054 104.8
Mg (mp-153) <1 1 0> <0 1 0> 0.062 143.3
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.063 257.9
C (mp-66) <1 0 0> <0 0 1> 0.067 151.5
TePb (mp-19717) <1 0 0> <1 1 0> 0.068 218.1
NaCl (mp-22862) <1 0 0> <1 1 0> 0.071 290.8
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.072 69.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.073 181.8
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.073 174.6
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.081 324.6
SiC (mp-11714) <1 0 0> <0 0 1> 0.083 216.4
C (mp-66) <1 1 1> <1 0 1> 0.085 174.6
AlN (mp-661) <1 1 0> <1 0 0> 0.086 27.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
90 79 85 0 0 0
79 143 92 0 0 0
85 92 171 0 0 0
0 0 0 46 0 0
0 0 0 0 26 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
27.6 -9.9 -8.4 0 0 0
-9.9 14.3 -2.8 0 0 0
-8.4 -2.8 11.5 0 0 0
0 0 0 21.8 0 0
0 0 0 0 39.1 0
0 0 0 0 0 60.8
Shear Modulus GV
27 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
95 GPa
Elastic Anisotropy
1.22
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
27
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Sb
Final Energy/Atom
-4.0284 eV
Corrected Energy
-32.2269 eV
-32.2269 eV = -32.2269 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 628985
  • 628991
  • 628990
  • 44479

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)