material

Mg2Cu

ID:

mp-2481

DOI:

10.17188/1200238


Tags: Copper magnesium (1/2)

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
3.43 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
Fddd [70]
Hall
F 2 2 1d
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]
BN (mp-984) <0 0 1> <0 0 1> 0.002 142.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.006 284.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.008 47.4
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.009 142.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.009 142.3
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.011 214.2
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.011 214.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.025 94.9
KCl (mp-23193) <1 1 0> <1 0 1> 0.031 172.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.034 332.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.034 332.1
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.037 107.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.037 47.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.040 284.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.047 165.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.049 142.3
C (mp-66) <1 1 1> <0 0 1> 0.049 284.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.053 94.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.056 332.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.074 189.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.079 332.1
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.097 332.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.100 284.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.101 237.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.105 165.7
Mg (mp-153) <1 0 0> <0 0 1> 0.107 237.2
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.113 237.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.127 47.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.133 332.1
Al (mp-134) <1 0 0> <0 0 1> 0.140 332.1
Mg (mp-153) <1 1 0> <0 0 1> 0.150 142.3
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.156 288.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.156 237.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.174 237.2
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.185 284.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.188 237.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.199 332.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.204 284.6
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.204 142.3
CdS (mp-672) <0 0 1> <0 0 1> 0.213 284.6
SiC (mp-11714) <1 1 0> <0 1 1> 0.219 107.1
GaN (mp-804) <1 0 1> <0 0 1> 0.222 332.1
TiO2 (mp-390) <1 0 1> <0 0 1> 0.231 284.6
Cu (mp-30) <1 0 0> <0 0 1> 0.239 237.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.247 165.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.261 332.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.262 332.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.266 237.2
GaN (mp-804) <1 0 0> <0 0 1> 0.275 189.7
Ni (mp-23) <1 1 1> <0 0 1> 0.278 284.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 19 47 0 0 0
19 121 32 0 0 0
47 32 90 0 0 0
0 0 0 19 0 0
0 0 0 0 35 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
14 -0.3 -7.3 0 0 0
-0.3 9.1 -3 0 0 0
-7.3 -3 16 0 0 0
0 0 0 51.6 0 0
0 0 0 0 28.2 0
0 0 0 0 0 51.4
Shear Modulus GV
29 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
0.69
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Cu_pv
Final Energy/Atom
-2.5440 eV
Corrected Energy
-30.5281 eV
-30.5281 eV = -30.5281 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 174176
  • 174180
  • 174182
  • 659334
  • 103047
  • 174184
  • 174170
  • 174173

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)