material

MgCu2

ID:

mp-1038

DOI:

10.17188/1187054


Tags: Magnesium copper (1/2) Copper magnesium (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
-0.145 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
5.82 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 246.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 246.3
Ni (mp-23) <1 0 0> <1 0 0> 0.000 49.3
Ni (mp-23) <1 1 0> <1 1 0> 0.000 69.7
Ni (mp-23) <1 1 1> <1 1 1> 0.000 85.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.001 197.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.004 246.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.008 256.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.008 139.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.010 256.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.018 197.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.021 246.3
Al (mp-134) <1 1 0> <1 1 0> 0.021 69.7
Al (mp-134) <1 1 1> <1 1 1> 0.022 85.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.022 139.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.025 246.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.034 246.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.055 69.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.056 85.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.060 246.3
Ge (mp-32) <1 1 0> <1 1 0> 0.060 139.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.064 197.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.065 246.3
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.073 209.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.083 278.7
NaCl (mp-22862) <1 1 1> <1 1 0> 0.090 278.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.091 139.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.104 209.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.109 246.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.115 69.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.116 85.3
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.117 256.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.122 197.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.129 278.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.140 344.9
Mg (mp-153) <1 1 1> <1 0 0> 0.148 246.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.157 147.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.160 344.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.162 197.1
AlN (mp-661) <1 0 0> <1 0 0> 0.178 246.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.182 209.0
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.182 170.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.183 278.7
AlN (mp-661) <0 0 1> <1 0 0> 0.194 295.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.198 197.1
SiC (mp-11714) <1 0 0> <1 1 0> 0.208 278.7
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.215 278.7
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.235 278.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.259 85.3
TiO2 (mp-390) <1 1 0> <1 1 0> 0.265 209.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
131 76 76 0 0 0
76 131 76 0 0 0
76 76 131 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
13.3 -4.9 -4.9 0 0 0
-4.9 13.3 -4.9 0 0 0
-4.9 -4.9 13.3 0 0 0
0 0 0 21.6 0 0
0 0 0 0 21.6 0
0 0 0 0 0 21.6
Shear Modulus GV
39 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
94 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Cu_pv
Final Energy/Atom
-3.4092 eV
Corrected Energy
-20.4549 eV
-20.4549 eV = -20.4549 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 174177
  • 655138
  • 628324
  • 628325
  • 628327
  • 103048
  • 628329
  • 108142
  • 163699
  • 46007
  • 108388
  • 174171
  • 174174

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)