material

MgCu

ID:

mp-972916

DOI:

10.17188/1313967


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
-0.095 eV

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

Energy Above Hull / Atom
0.035 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
4.67 g/cm3

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

Decomposes To
MgCu2 + 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
Pmma [51]
Hall
-P 2a 2a
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LaF3 (mp-905) <1 1 0> <0 1 1> 0.002 278.3
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.006 145.5
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.006 224.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.008 257.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.008 154.2
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.008 138.6
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.009 119.3
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.011 56.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.012 39.6
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.013 99.4
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.014 158.3
InP (mp-20351) <1 0 0> <1 0 0> 0.015 178.1
Ni (mp-23) <1 0 0> <1 0 0> 0.019 99.0
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.022 210.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.023 42.1
Mg (mp-153) <0 0 1> <0 0 1> 0.023 70.1
Si (mp-149) <1 1 0> <0 0 1> 0.025 42.1
PbS (mp-21276) <1 1 0> <0 0 1> 0.029 154.2
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.029 139.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.032 70.1
Te2W (mp-22693) <1 0 1> <0 1 1> 0.032 99.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.033 70.1
Cu (mp-30) <1 1 0> <0 0 1> 0.042 56.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.050 178.1
Cu (mp-30) <1 1 1> <0 0 1> 0.052 112.1
Au (mp-81) <1 0 0> <1 0 0> 0.054 158.3
GaP (mp-2490) <1 0 0> <1 0 1> 0.056 121.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.057 79.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.058 98.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.058 178.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.062 178.1
AlN (mp-661) <1 0 0> <0 1 1> 0.063 79.5
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.064 121.3
InSb (mp-20012) <1 1 0> <0 0 1> 0.071 126.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.074 178.1
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.075 196.2
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.076 158.3
ZnO (mp-2133) <1 1 1> <1 0 0> 0.077 158.3
CdTe (mp-406) <1 1 0> <0 0 1> 0.084 126.2
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.086 194.0
Mg (mp-153) <1 0 0> <0 0 1> 0.094 84.1
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.099 139.1
GaTe (mp-542812) <1 0 0> <1 1 1> 0.103 224.4
WS2 (mp-224) <1 1 1> <1 0 1> 0.103 315.3
Mg (mp-153) <1 1 1> <1 0 1> 0.105 121.3
Ag (mp-124) <1 0 0> <1 0 0> 0.105 158.3
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.109 121.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.110 210.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.110 322.4
C (mp-66) <1 1 1> <0 0 1> 0.113 112.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
135 17 56 0 0 0
17 135 56 0 0 0
56 56 90 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
10.4 1.9 -7.7 0 0 0
1.9 10.4 -7.7 0 0 0
-7.7 -7.7 20.8 0 0 0
0 0 0 16.5 0 0
0 0 0 0 16.5 0
0 0 0 0 0 68.2
Shear Modulus GV
43 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
69 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
2.43
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
148
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Cu_pv
Final Energy/Atom
-2.9413 eV
Corrected Energy
-11.7652 eV
-11.7652 eV = -11.7652 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)