material

SrCu5

ID:

mp-2726

DOI:

10.17188/1201458


Tags: Copper strontium (5/1)

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
-0.066 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
6.97 g/cm3

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

Decomposes To
Stable
Band Gap
0.019 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.002 84.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.003 289.8
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.003 219.4
GaN (mp-804) <1 1 1> <1 1 0> 0.003 182.8
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.006 262.9
CdS (mp-672) <0 0 1> <0 0 1> 0.010 289.8
AlN (mp-661) <1 1 1> <1 0 1> 0.011 256.6
Si (mp-149) <1 0 0> <1 0 0> 0.013 358.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.013 358.8
Mg (mp-153) <1 1 0> <0 0 1> 0.015 144.9
C (mp-66) <1 1 1> <0 0 1> 0.023 289.8
SiC (mp-11714) <1 0 1> <1 1 0> 0.024 292.5
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.025 219.4
GaN (mp-804) <1 0 0> <1 0 0> 0.028 84.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.030 289.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.036 169.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.036 169.1
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.038 224.5
C (mp-66) <1 1 0> <1 1 1> 0.038 306.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.040 182.8
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.040 48.3
NaCl (mp-22862) <1 1 1> <1 0 0> 0.044 168.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.044 168.9
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.044 219.4
Mg (mp-153) <1 0 0> <1 0 0> 0.051 84.4
Ga2O3 (mp-886) <1 1 1> <1 0 1> 0.056 256.6
Ni (mp-23) <1 0 0> <1 0 1> 0.058 256.6
Mg (mp-153) <1 1 1> <1 1 0> 0.060 182.8
KCl (mp-23193) <1 1 0> <1 1 1> 0.061 175.3
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.064 255.9
Mg (mp-153) <1 0 1> <1 0 0> 0.065 190.0
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.066 147.8
LiNbO3 (mp-3731) <1 1 1> <1 1 1> 0.067 131.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.070 84.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.072 63.3
Al (mp-134) <1 1 0> <1 1 0> 0.074 182.8
Mg (mp-153) <0 0 1> <0 0 1> 0.077 169.1
BN (mp-984) <1 0 0> <1 0 0> 0.083 253.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.085 314.0
GaN (mp-804) <1 1 0> <0 0 1> 0.087 144.9
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.097 306.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.097 219.4
GaSe (mp-1943) <1 1 0> <1 0 0> 0.100 232.2
GaN (mp-804) <1 0 1> <1 0 0> 0.102 190.0
SiC (mp-7631) <1 1 0> <0 0 1> 0.102 241.5
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.104 63.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.104 232.2
C (mp-48) <0 0 1> <1 1 1> 0.105 175.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.105 232.2
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.107 316.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
110 63 66 0 0 0
63 110 66 0 0 0
66 66 143 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
15.1 -6.2 -4.1 0 0 0
-6.2 15.1 -4.1 0 0 0
-4.1 -4.1 10.7 0 0 0
0 0 0 27.5 0 0
0 0 0 0 27.5 0
0 0 0 0 0 42.6
Shear Modulus GV
30 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
82 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Sr_sv
Final Energy/Atom
-3.7628 eV
Corrected Energy
-22.5768 eV
-22.5768 eV = -22.5768 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 400337
  • 103113

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)