material

CuNiSb2

ID:

mp-11834

DOI:

10.17188/1188422


Tags: Copper nickel antimonide (1/1/2) Zlatogorite

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
NM
Formation Energy / Atom
-0.146 eV

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

Energy Above Hull / Atom
0.002 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
8.13 g/cm3

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

Decomposes To
NiSb2 + 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 57210 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 58.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.003 58.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.007 101.8
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.009 182.3
Mg (mp-153) <1 0 1> <1 0 0> 0.009 189.4
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.015 189.4
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.015 109.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.022 305.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.023 43.6
Cu (mp-30) <1 1 1> <1 1 0> 0.023 182.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.025 305.3
C (mp-66) <1 0 0> <0 0 1> 0.034 101.8
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.042 204.6
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.045 84.2
Au (mp-81) <1 1 1> <1 0 0> 0.050 210.5
Ag (mp-124) <1 1 1> <1 0 0> 0.052 210.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.055 189.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.058 84.2
GaN (mp-804) <1 0 1> <1 0 0> 0.058 189.4
Mg (mp-153) <1 1 1> <1 1 1> 0.062 274.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.063 276.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.069 273.6
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.073 273.6
Ge (mp-32) <1 1 1> <0 0 1> 0.076 58.2
CdSe (mp-2691) <1 1 0> <0 0 1> 0.083 218.1
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.085 232.6
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.088 332.5
GaSb (mp-1156) <1 1 0> <0 0 1> 0.089 218.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.095 218.1
GaAs (mp-2534) <1 1 0> <0 0 1> 0.100 232.6
PbSe (mp-2201) <1 1 0> <0 0 1> 0.105 218.1
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.106 153.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.108 305.3
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.109 261.7
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.117 218.1
Al (mp-134) <1 1 0> <0 0 1> 0.121 116.3
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.123 153.5
WS2 (mp-224) <1 1 0> <0 0 1> 0.124 232.6
InAs (mp-20305) <1 1 0> <0 0 1> 0.128 218.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.131 210.5
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.133 218.7
Te2W (mp-22693) <0 1 1> <1 1 1> 0.140 117.7
TePb (mp-19717) <1 0 0> <1 0 1> 0.141 127.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.142 305.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.142 189.4
Ni (mp-23) <1 1 1> <0 0 1> 0.148 189.0
GaP (mp-2490) <1 0 0> <1 0 1> 0.149 153.5
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.150 145.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.150 58.2
GaN (mp-804) <1 0 0> <1 0 0> 0.153 84.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
145 79 57 -4 0 0
79 145 57 4 0 0
57 57 150 0 0 0
-4 4 0 39 0 0
0 0 0 0 39 -4
0 0 0 0 -4 33
Compliance Tensor Sij (10-12Pa-1)
10.4 -4.9 -2.1 1.7 0 0
-4.9 10.4 -2.1 -1.7 0 0
-2.1 -2.1 8.2 0 0 0
1.7 -1.7 0 26.3 0 0
0 0 0 0 26.3 3.3
0 0 0 0 3.3 30.7
Shear Modulus GV
39 GPa
Bulk Modulus KV
92 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
92 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr2SbTe (mp-675700) 0.6408 0.325 3
Cr2AsSe (mp-676270) 0.7398 0.304 3
Ni2SbTe (mp-676310) 0.4540 0.010 3
Co2SbTe (mp-675568) 0.5560 0.043 3
FeSn (mp-20512) 0.3701 0.303 2
BRh (mp-567164) 0.3708 0.000 2
NiPb (mp-569446) 0.3700 0.087 2
BiPt (mp-1066078) 0.3708 0.000 2
FeSb (mp-2619) 0.3701 0.107 2
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 Ni_pv Sb
Final Energy/Atom
-4.6799 eV
Corrected Energy
-18.7196 eV
-18.7196 eV = -18.7196 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57210
Submitted by
User remarks:
  • Copper nickel antimonide (1/1/2)
  • Zlatogorite

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)