material

CuSe

ID:

mp-580226

DOI:

10.17188/1276763


Tags: High pressure experimental phase Copper selenide (1/1)

Material Details

Final Magnetic Moment
-0.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.082 eV

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

Energy Above Hull / Atom
0.046 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
5.92 g/cm3

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

Decomposes To
CuSe
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

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]
C (mp-48) <1 0 0> <1 0 0> -0.002 211.6
SiC (mp-11714) <0 0 1> <1 1 0> 0.003 149.6
GaN (mp-804) <0 0 1> <1 1 0> 0.003 89.8
SiC (mp-7631) <0 0 1> <1 1 0> 0.003 149.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.004 128.7
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.006 239.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.006 228.8
SiC (mp-11714) <1 1 1> <1 1 1> 0.007 165.8
C (mp-66) <1 0 0> <0 0 1> 0.007 114.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.008 114.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.009 114.4
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.010 228.8
InP (mp-20351) <1 0 0> <0 0 1> 0.014 71.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.015 63.5
TiO2 (mp-390) <1 1 0> <1 1 0> 0.015 209.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.017 329.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.017 105.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.017 71.5
Te2W (mp-22693) <0 0 1> <1 0 1> 0.019 178.7
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.021 119.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.021 253.9
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.022 89.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.023 329.1
GaN (mp-804) <1 1 1> <1 0 1> 0.024 153.2
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.025 275.0
SiC (mp-7631) <1 1 1> <0 0 1> 0.028 243.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.029 329.1
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.030 119.7
InSb (mp-20012) <1 0 0> <1 0 1> 0.033 178.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.033 105.8
Ag (mp-124) <1 1 0> <1 1 1> 0.034 265.3
CdTe (mp-406) <1 0 0> <1 0 1> 0.037 178.7
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.039 265.3
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.040 204.3
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.041 209.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.041 89.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.042 128.7
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.042 89.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.043 29.9
Ni (mp-23) <1 1 1> <1 1 1> 0.043 298.4
BN (mp-984) <1 0 1> <0 0 1> 0.044 243.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.045 14.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.046 190.4
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.047 314.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.048 84.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.049 71.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.050 239.3
C (mp-66) <1 1 1> <1 0 0> 0.053 338.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.053 89.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.054 63.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 17 14 0 0 0
17 67 14 0 0 0
14 14 21 0 0 0
0 0 0 -2 0 0
0 0 0 0 -2 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
17.6 -2.6 -9.8 0 0 0
-2.6 17.6 -9.8 0 0 0
-9.8 -9.8 61.2 0 0 0
0 0 0 -492.5 0 0
0 0 0 0 -492.5 0
0 0 0 0 0 47.2
Shear Modulus GV
11 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
-6 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
-13.00
Poisson's Ratio
0.45

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbMnP (mp-981536) 0.5486 0.010 3
ZrSiTe (mp-19917) 0.5883 0.000 3
CsMnP (mp-1077378) 0.5410 0.018 3
RbMnP (mp-21413) 0.5489 0.010 3
KMnP (mp-20422) 0.5813 0.000 3
SrCuSO (mvc-14991) 0.3273 0.466 4
CuBiTeO (mp-545369) 0.4339 0.019 4
FeBiAsO (mp-1022732) 0.4498 0.362 4
CeCuTeO (mp-1079385) 0.5249 0.016 4
CuBiSeO (mp-23116) 0.5038 0.000 4
AgI (mp-567809) 0.1137 0.025 2
CoSe (mp-604908) 0.3054 0.008 2
NiSe (mp-571033) 0.0281 0.057 2
CuI (mp-22863) 0.2493 0.014 2
CuBr (mp-22917) 0.1489 0.002 2
Nd5Fe5As5O4F (mp-698941) 0.6846 0.160 5
Ce8Fe8As8O7F (mp-705511) 0.6746 0.113 5
SrNd7Fe8(AsO)8 (mp-705458) 0.6637 0.162 5
NaSr7Cu8(SF)8 (mp-603276) 0.6916 0.007 5
SrNd5Fe6(AsO)6 (mp-694989) 0.6961 0.172 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

In a typical experiment, a CuSe nanosheet was synthesized through a hot-injection method. To avoid the use of a toxic, pyrophoric, and expensive alkyl phosphine, Se powder was dissolved in a mixture o [...]
Herein, copper selenide nanoparticles (NPs) have been successfully prepared via a novel galvanic route with copper foil reacting with Na2SeSO3 in pH 7.4 aqueous solution. With copper foil as anode, hi [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CuSe.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Se
Final Energy/Atom
-3.8765 eV
Corrected Energy
-15.5061 eV
-15.5061 eV = -15.5061 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162904
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper selenide (1/1)

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)