material

Ca2Cu

ID:

mp-12614

DOI:

10.17188/1189084


Tags: Calcium copper (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
-0.115 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
2.63 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
MoSe2 (mp-1634) <1 0 1> <0 1 1> 0.003 260.7
Mg (mp-153) <1 1 0> <0 1 1> 0.004 260.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.004 125.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.006 100.1
Mg (mp-153) <0 0 1> <0 0 1> 0.007 175.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.008 125.2
GaSe (mp-1943) <0 0 1> <0 1 0> 0.011 240.7
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.013 240.7
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.013 240.7
C (mp-66) <1 1 0> <0 1 0> 0.013 180.5
Ag (mp-124) <1 0 0> <0 1 0> 0.014 120.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.017 175.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.018 175.2
GaTe (mp-542812) <0 0 1> <0 0 1> 0.019 75.1
GaN (mp-804) <1 1 0> <0 1 1> 0.021 260.7
PbS (mp-21276) <1 0 0> <1 0 1> 0.024 182.0
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.025 325.9
LaF3 (mp-905) <0 0 1> <0 1 0> 0.026 180.5
CdS (mp-672) <1 1 0> <0 1 0> 0.032 300.9
SiC (mp-8062) <1 1 0> <0 1 0> 0.033 300.9
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.034 125.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.038 100.1
Au (mp-81) <1 0 0> <0 1 0> 0.042 120.3
SiC (mp-11714) <1 1 0> <0 1 1> 0.044 325.9
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.046 60.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.048 275.3
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.050 130.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.053 225.3
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.055 91.0
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.060 200.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.062 350.4
C (mp-48) <1 0 0> <0 1 1> 0.067 195.5
CdS (mp-672) <1 0 1> <0 1 1> 0.071 65.2
TePb (mp-19717) <1 0 0> <1 1 0> 0.072 212.4
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.073 275.3
WS2 (mp-224) <1 1 1> <0 1 0> 0.074 240.7
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.078 130.3
InP (mp-20351) <1 1 0> <0 0 1> 0.079 50.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.082 50.1
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.084 75.1
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.085 275.3
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.085 106.2
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.086 260.7
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.088 212.4
CdS (mp-672) <1 1 1> <1 1 0> 0.089 106.2
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.090 225.3
Te2W (mp-22693) <0 1 0> <0 1 1> 0.091 325.9
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.092 325.9
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.092 182.0
Mg (mp-153) <1 1 1> <0 0 1> 0.094 150.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
38 14 19 0 0 0
14 40 20 0 0 0
19 20 41 0 0 0
0 0 0 10 0 0
0 0 0 0 18 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
34.6 -5.4 -13.2 0 0 0
-5.4 33.8 -13.7 0 0 0
-13.2 -13.7 36.7 0 0 0
0 0 0 99.9 0 0
0 0 0 0 55.4 0
0 0 0 0 0 76.9
Shear Modulus GV
13 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
25 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Cu_pv
Final Energy/Atom
-2.8140 eV
Corrected Energy
-33.7676 eV
-33.7676 eV = -33.7676 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108865

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)