material

NaCuSe

ID:

mp-7433

DOI:

10.17188/1287978


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

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
Non-magnetic
Formation Energy / Atom
-0.598 eV

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

Energy Above Hull / Atom
0.000 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
4.78 g/cm3

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

Decomposes To
Stable
Band Gap
0.051 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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiF (mp-1138) <1 1 1> <0 0 1> 0.001 317.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.001 16.7
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.002 267.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.006 159.0
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.007 98.1
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.008 167.1
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.009 228.9
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.009 167.1
Si (mp-149) <1 0 0> <0 0 1> 0.009 150.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.011 150.4
Ge (mp-32) <1 0 0> <0 0 1> 0.011 33.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.015 350.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.017 159.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.018 334.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.020 150.4
NaCl (mp-22862) <1 1 0> <1 0 1> 0.021 228.9
LaF3 (mp-905) <1 0 0> <1 1 1> 0.025 215.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.025 183.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.025 183.8
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.025 281.0
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.026 228.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.028 350.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.029 267.3
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.033 86.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.033 33.4
C (mp-66) <1 1 1> <0 0 1> 0.034 350.9
CdS (mp-672) <1 0 1> <1 0 0> 0.036 196.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.038 317.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.041 150.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.041 117.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.045 196.7
C (mp-48) <0 0 1> <1 0 1> 0.047 228.9
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.050 167.1
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.052 252.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.052 33.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.054 159.0
MgO (mp-1265) <1 1 0> <1 0 0> 0.055 252.9
AlN (mp-661) <1 1 0> <1 1 1> 0.058 215.6
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.061 215.6
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.062 130.8
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.062 163.5
SiC (mp-11714) <1 0 0> <0 0 1> 0.067 250.6
Cu (mp-30) <1 0 0> <1 0 1> 0.072 65.4
Al (mp-134) <1 1 0> <0 0 1> 0.076 117.0
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.077 228.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.080 150.4
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.080 163.5
LaF3 (mp-905) <1 0 1> <0 0 1> 0.084 284.0
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.086 317.5
BN (mp-984) <1 0 1> <1 0 1> 0.087 163.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
84 16 28 0 0 0
16 84 28 0 0 0
28 28 62 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
14.1 -0.7 -6 0 0 0
-0.7 14.1 -6 0 0 0
-6 -6 21.4 0 0 0
0 0 0 49.1 0 0
0 0 0 0 49.1 0
0 0 0 0 0 79.4
Shear Modulus GV
21 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na2LiGaAs2 (mp-9722) 0.5864 0.000 4
K2LiInAs2 (mp-505431) 0.5745 0.000 4
K3Na2SnBi3 (mp-568329) 0.7026 0.000 4
K2NaInSb2 (mp-505767) 0.6671 0.000 4
Na2LiAlP2 (mp-9719) 0.7138 0.000 4
Fe2As (mp-20426) 0.7093 0.062 2
LiFeAs (mp-21471) 0.1247 0.000 3
NaZnSb (mp-4247) 0.1068 0.000 3
NaMnSb (mp-20970) 0.1646 0.083 3
LiBeAs (mp-9562) 0.0755 0.000 3
KAgSe (mp-16236) 0.1004 0.000 3
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: Na_pv Cu_pv Se
Final Energy/Atom
-3.5652 eV
Corrected Energy
-21.3910 eV
-21.3910 eV = -21.3910 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 12155
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper sodium selenide (1/1/1)

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)