material

Cu3Sb
ID:

mp-20900
DOI:

10.17188/1196096

Tags: Copper antimonide (3/1) Antimony copper (1/3)

Material Details

Final Magnetic Moment
0.020 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
0.081 eV

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

Energy Above Hull / Atom
0.081 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
Sb + Cu
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

Electronic Structure

Topological data for ICSD ID 44479 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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]
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:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
90 79 85 0 0 0
79 143 92 0 0 0
85 92 169 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)
27.8 -9.8 -8.5 0 0 0
-9.8 14.3 -2.8 0 0 0
-8.5 -2.8 11.7 0 0 0
0 0 0 21.8 0 0
0 0 0 0 39.1 0
0 0 0 0 0 61.6
Shear Modulus GV
27 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
22 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KMg6Sn (mp-1099295) 0.2569 0.200 3
Cu11Sb3 (mp-30596) 0.2769 0.056 2
Cu3Sn (mp-581786) 0.3031 0.018 2
MgTi (mp-1094347) 0.3072 0.208 2
MgTi (mp-1094346) 0.2776 0.121 2
SrHg3 (mp-1080094) 0.3057 0.005 2
W (mp-1065340) 0.7174 0.491 1
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: Cu_pv Sb
Final Energy/Atom
-4.0261 eV
Corrected Energy
-32.5925 eV
Uncorrected energy = -32.2085 eV Composition-based energy adjustment (-0.192 eV/atom x 2.0 atoms) = -0.3840 eV Corrected energy = -32.5925 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 628990
  • 44479
  • 628991
  • 628985
Submitted by
User remarks:
  • Copper antimonide (3/1)

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)