material

Mg(CuO2)2

ID:

mvc-5884

DOI:

10.17188/1321579

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

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
-1.486 eV

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

Energy Above Hull / Atom
0.020 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
4.30 g/cm3

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

Decomposes To
Mg(CuO2)2
Band Gap
0.530 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
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%)

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]
Al (mp-134) <1 1 0> <1 1 0> 0.000 254.1
Si (mp-149) <1 1 0> <1 1 0> 0.000 84.7
Si (mp-149) <1 0 0> <0 0 1> 0.000 29.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.001 84.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.001 29.9
CdS (mp-672) <1 0 1> <0 0 1> 0.002 359.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.004 149.7
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.004 89.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.006 254.1
GaN (mp-804) <1 0 0> <0 0 1> 0.006 269.4
SiC (mp-7631) <1 0 1> <0 0 1> 0.007 239.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.010 254.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.013 209.5
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.018 200.8
BN (mp-984) <1 1 0> <1 1 0> 0.020 169.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.025 254.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.029 169.4
C (mp-48) <0 0 1> <0 0 1> 0.035 209.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.036 329.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.037 84.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.039 84.7
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.039 269.4
BN (mp-984) <1 1 1> <0 0 1> 0.040 239.5
Mg (mp-153) <0 0 1> <0 0 1> 0.048 209.5
ZnO (mp-2133) <1 0 1> <1 0 1> 0.049 200.8
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.052 267.8
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.053 209.5
Mg (mp-153) <1 1 0> <1 0 1> 0.054 200.8
GaSe (mp-1943) <1 0 0> <0 0 1> 0.055 269.4
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.056 239.5
Mg (mp-153) <1 1 1> <1 0 0> 0.057 59.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.058 329.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.059 254.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.064 84.7
LaF3 (mp-905) <1 0 0> <1 1 1> 0.065 269.5
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.067 200.8
Cu (mp-30) <1 1 0> <1 1 0> 0.070 169.4
TiO2 (mp-390) <1 0 0> <0 0 1> 0.071 149.7
C (mp-48) <1 0 0> <1 1 0> 0.073 254.1
C (mp-48) <1 1 0> <1 1 0> 0.077 169.4
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.080 254.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.084 29.9
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.095 200.8
Ge (mp-32) <1 0 0> <0 0 1> 0.098 269.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.098 254.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.104 179.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.106 254.1
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.107 254.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.110 254.1
GaN (mp-804) <1 0 1> <0 0 1> 0.111 329.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
222 57 35 0 0 0
57 222 35 0 0 0
35 35 44 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
5.3 -0.8 -3.6 0 0 0
-0.8 5.3 -3.6 0 0 0
-3.6 -3.6 28.4 0 0 0
0 0 0 42.2 0 0
0 0 0 0 42.2 0
0 0 0 0 0 120.1
Shear Modulus GV
35 GPa
Bulk Modulus KV
82 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
5.33
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiFeCuO4 (mp-775462) 0.7491 0.026 4
Zn(CuO2)2 (mvc-5897) 0.2107 0.000 3
Ca(AgO2)2 (mvc-5865) 0.1009 0.135 3
Zn(AgO2)2 (mvc-5517) 0.3229 0.069 3
Cd(AgO2)2 (mp-754454) 0.2613 0.026 3
Sc(CuO2)2 (mp-754841) 0.1959 0.112 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: Mg_pv Cu_pv O
Final Energy/Atom
-5.3054 eV
Corrected Energy
-79.8933 eV
-79.8933 eV = -74.2750 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)