material

MgAl2Cu

ID:

mp-3034

DOI:

10.17188/1204756


Tags: Magnesium copper aluminium (1/1/2) Aluminium copper magnesium (2/1/1)

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
-0.184 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
3.55 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
Cmcm [63]
Hall
-C 2c 2
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]
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.003 216.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.004 216.5
C (mp-66) <1 1 0> <1 1 0> 0.004 72.2
SiC (mp-11714) <1 1 0> <1 1 0> 0.004 216.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.005 216.5
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 0.007 228.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.012 297.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.013 297.4
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.015 185.9
MgO (mp-1265) <1 1 0> <0 1 0> 0.015 256.7
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.016 216.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.020 260.2
BN (mp-984) <1 0 0> <1 0 0> 0.025 331.4
KP(HO2)2 (mp-23959) <0 1 0> <0 1 0> 0.027 228.2
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.034 228.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.038 216.5
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.042 46.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.057 216.5
Cu (mp-30) <1 1 1> <0 0 1> 0.058 297.4
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.059 297.4
C (mp-48) <0 0 1> <0 0 1> 0.059 297.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.069 111.5
CdTe (mp-406) <1 1 0> <0 0 1> 0.069 185.9
GaN (mp-804) <0 0 1> <0 1 1> 0.070 234.3
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.073 228.2
InSb (mp-20012) <1 1 0> <0 0 1> 0.074 185.9
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.076 228.0
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.083 223.0
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.084 216.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.086 216.5
GaAs (mp-2534) <1 1 1> <1 0 1> 0.087 228.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.088 260.2
AlN (mp-661) <1 0 0> <0 0 1> 0.098 185.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.103 223.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.105 260.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.107 260.2
SiC (mp-11714) <1 0 0> <0 0 1> 0.116 185.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.116 132.6
AlN (mp-661) <1 1 0> <1 1 0> 0.117 216.5
Ge (mp-32) <1 1 1> <1 0 1> 0.119 228.0
WS2 (mp-224) <1 0 1> <0 1 0> 0.125 228.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.127 260.2
MgAl2O4 (mp-3536) <1 1 1> <0 1 1> 0.133 234.3
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.143 85.6
LiF (mp-1138) <1 1 1> <0 1 1> 0.145 234.3
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 0.147 228.2
C (mp-48) <1 0 1> <0 0 1> 0.149 223.0
Ag (mp-124) <1 1 0> <1 1 0> 0.153 72.2
GaN (mp-804) <1 1 1> <0 0 1> 0.154 185.9
TePb (mp-19717) <1 1 0> <0 0 1> 0.164 185.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 45 62 0 0 0
45 156 30 0 0 0
62 30 139 0 0 0
0 0 0 36 0 0
0 0 0 0 69 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
10.1 -2.1 -4 0 0 0
-2.1 7.1 -0.6 0 0 0
-4 -0.6 9.1 0 0 0
0 0 0 27.7 0 0
0 0 0 0 14.5 0
0 0 0 0 0 21.2
Shear Modulus GV
50 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
78 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
78 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Al Cu_pv
Final Energy/Atom
-3.4808 eV
Corrected Energy
-27.8462 eV
-27.8462 eV = -27.8462 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57693
  • 415062

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)