material

MnAlCu2

ID:

mp-3574

DOI:

10.17188/1207065


Tags: Aluminium copper manganese (1/2/1) Copper aluminium manganese (2/1/1)

Material Details

Final Magnetic Moment
3.522 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
-0.128 eV

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

Energy Above Hull / Atom
0.043 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
6.68 g/cm3

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

Decomposes To
AlCu3 + Mn + MnAl
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
Fm3m [225]
Hall
-F 4 2 3
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]
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.000 315.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.001 60.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.002 175.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.003 297.8
LaF3 (mp-905) <0 0 1> <1 1 1> 0.004 182.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.005 175.5
GaN (mp-804) <1 0 1> <1 0 0> 0.006 210.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.011 175.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.015 280.7
GaN (mp-804) <0 0 1> <1 1 1> 0.016 243.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.020 280.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.021 315.8
Cu (mp-30) <1 1 0> <1 1 0> 0.023 148.9
Ni (mp-23) <1 1 0> <1 1 0> 0.024 297.8
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.034 148.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.035 315.8
Au (mp-81) <1 0 0> <1 0 0> 0.035 35.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.035 182.3
Au (mp-81) <1 1 0> <1 1 0> 0.042 49.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.043 175.5
CdS (mp-672) <0 0 1> <1 1 1> 0.047 60.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.049 280.7
WS2 (mp-224) <0 0 1> <1 1 0> 0.053 248.1
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.053 248.1
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.054 303.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.058 70.2
InP (mp-20351) <1 0 0> <1 0 0> 0.065 35.1
AlN (mp-661) <1 0 1> <1 1 0> 0.067 248.1
AlN (mp-661) <1 1 1> <1 1 0> 0.074 198.5
Al (mp-134) <1 0 0> <1 0 0> 0.076 280.7
InP (mp-20351) <1 1 0> <1 1 0> 0.076 49.6
Mg (mp-153) <0 0 1> <1 1 1> 0.078 60.8
InP (mp-20351) <1 1 1> <1 1 1> 0.080 60.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.082 245.6
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.091 140.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.092 175.5
Ag (mp-124) <1 0 0> <1 0 0> 0.093 35.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.103 175.5
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.103 347.4
AlN (mp-661) <1 1 0> <1 1 0> 0.104 297.8
Mg (mp-153) <1 0 1> <1 0 0> 0.106 210.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.106 347.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.109 60.8
ZnO (mp-2133) <1 0 0> <1 1 0> 0.109 347.4
Ag (mp-124) <1 1 0> <1 1 0> 0.109 49.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.110 315.8
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.117 175.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.118 243.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.122 148.9
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.129 175.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
138 117 117 0 0 -0
117 138 117 -0 0 0
117 117 138 0 -0 0
0 -0 0 103 0 0
0 0 -0 0 103 0
-0 0 0 0 0 103
Compliance Tensor Sij (10-12Pa-1)
31.6 -14.5 -14.5 0 0 0
-14.5 31.6 -14.5 0 0 0
-14.5 -14.5 31.6 0 0 0
0 0 0 9.7 0 0
0 0 0 0 9.7 0
0 0 0 0 0 9.7
Shear Modulus GV
66 GPa
Bulk Modulus KV
124 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
9.13
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Mn_pv Cu_pv
Final Energy/Atom
-5.4040 eV
Corrected Energy
-21.6162 eV
-21.6162 eV = -21.6162 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 607008
  • 607009
  • 607010
  • 151203
  • 607012
  • 607014
  • 607016
  • 607017
  • 607011
  • 159135
  • 57695

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)