material

Mg3Cu

ID:

mp-978279

DOI:

10.17188/1315894


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
-0.016 eV

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

Energy Above Hull / Atom
0.071 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
2.97 g/cm3

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

Decomposes To
Mg + Mg2Cu
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
Imm2 [44]
Hall
I 2 2
Point Group
mm2
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]
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.014 266.1
Cu (mp-30) <1 1 0> <1 0 1> 0.014 148.8
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.017 56.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.018 156.5
Cu (mp-30) <1 0 0> <0 0 1> 0.020 78.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 1> 0.030 148.8
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.036 285.1
Ge (mp-32) <1 1 0> <1 1 0> 0.041 283.6
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.041 247.4
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.042 62.6
CdS (mp-672) <1 1 1> <0 0 1> 0.049 156.5
GdScO3 (mp-5690) <0 1 0> <0 1 1> 0.049 176.7
TiO2 (mp-390) <1 1 0> <0 1 1> 0.051 106.0
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.054 106.0
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.055 247.9
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.058 140.9
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.059 140.9
SiC (mp-8062) <1 1 0> <0 1 1> 0.063 247.4
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.065 106.0
TbScO3 (mp-31119) <0 1 0> <0 1 1> 0.067 176.7
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.067 250.5
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.068 247.9
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.068 176.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.069 226.9
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.070 226.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.070 283.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.074 283.6
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.075 283.6
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.078 56.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.079 78.3
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.080 198.3
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.083 140.9
TiO2 (mp-390) <0 0 1> <0 1 1> 0.083 176.7
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.085 176.7
Ag (mp-124) <1 1 0> <1 1 0> 0.085 170.2
WS2 (mp-224) <0 0 1> <0 1 1> 0.088 35.3
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.088 35.3
Si (mp-149) <1 0 0> <0 1 1> 0.090 176.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.094 283.6
BN (mp-984) <1 0 0> <0 0 1> 0.095 78.3
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.095 176.5
MgO (mp-1265) <1 1 1> <1 0 1> 0.095 247.9
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.096 140.9
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.100 313.1
DyScO3 (mp-31120) <0 1 0> <0 1 1> 0.101 176.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.101 187.8
Mg (mp-153) <0 0 1> <0 1 1> 0.107 35.3
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.113 212.0
Ag (mp-124) <1 0 0> <1 1 0> 0.119 170.2
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.120 106.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
96 13 32 0 0 0
13 68 45 0 0 0
32 45 80 0 0 0
0 0 0 56 0 0
0 0 0 0 41 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
12.1 1.4 -5.6 0 0 0
1.4 23.7 -14.1 0 0 0
-5.6 -14.1 22.8 0 0 0
0 0 0 17.9 0 0
0 0 0 0 24.2 0
0 0 0 0 0 92.3
Shear Modulus GV
32 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
45 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
2.58
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
89
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Cu_pv
Final Energy/Atom
-2.2359 eV
Corrected Energy
-8.9435 eV
-8.9435 eV = -8.9435 eV (uncorrected energy)

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)