material

Cu2Sb

ID:

mp-1825

DOI:

10.17188/1193008


Tags: Cuprostibite Copper(I) copper antimonide Copper antimonide (2/1)

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
0.018 eV

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

Energy Above Hull / Atom
0.018 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
8.36 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.000 208.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.004 64.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.006 16.1
Te2W (mp-22693) <1 0 0> <1 0 1> 0.014 294.3
BN (mp-984) <1 1 0> <1 0 1> 0.018 235.4
C (mp-66) <1 0 0> <0 0 1> 0.019 64.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.023 144.6
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.023 144.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.030 32.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.033 123.2
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.034 323.7
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.040 88.3
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.040 323.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.044 160.7
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.054 206.0
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.058 241.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.059 16.1
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.066 153.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.067 64.3
BN (mp-984) <0 0 1> <1 0 1> 0.072 147.1
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.083 76.8
BN (mp-984) <1 1 1> <1 0 1> 0.083 235.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.085 139.4
C (mp-48) <1 0 1> <1 0 0> 0.088 98.6
GaN (mp-804) <1 0 0> <1 0 1> 0.093 117.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.095 139.4
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.095 32.1
Mg (mp-153) <1 0 0> <1 0 1> 0.095 117.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.097 128.6
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.097 76.8
BN (mp-984) <1 0 0> <0 0 1> 0.100 96.4
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.106 69.7
Al (mp-134) <1 0 0> <0 0 1> 0.111 16.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.112 69.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.114 208.9
AlN (mp-661) <0 0 1> <1 0 1> 0.117 206.0
Al (mp-134) <1 1 0> <1 1 0> 0.126 69.7
Ge (mp-32) <1 1 0> <1 1 0> 0.128 139.4
ZnO (mp-2133) <1 0 0> <0 0 1> 0.130 176.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.130 64.3
Mg (mp-153) <1 0 1> <1 0 1> 0.131 264.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.134 225.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.136 174.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.137 225.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.139 221.8
Cu (mp-30) <1 0 0> <0 0 1> 0.146 64.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.150 80.4
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.152 264.8
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.154 174.3
AlN (mp-661) <1 0 1> <0 0 1> 0.155 192.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
136 56 74 0 0 0
56 136 74 0 0 0
74 74 159 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
10.3 -2.2 -3.7 0 0 0
-2.2 10.3 -3.7 0 0 0
-3.7 -3.7 9.7 0 0 0
0 0 0 27.8 0 0
0 0 0 0 27.8 0
0 0 0 0 0 37.6
Shear Modulus GV
35 GPa
Bulk Modulus KV
93 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
92 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Sb
Final Energy/Atom
-4.0896 eV
Corrected Energy
-24.5374 eV
-24.5374 eV = -24.5374 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 628984
  • 42323
  • 16843
  • 181258
  • 412295

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)