material

MnAl6

ID:

mp-173

DOI:

10.17188/1192439


Tags: Aluminium magnesium (6/1) Aluminium manganese (6/1) Manganese aluminide (1/6)

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
-0.171 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
3.35 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]
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.038 200.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.038 200.4
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.041 247.3
C (mp-48) <0 0 1> <0 0 1> 0.050 194.8
C (mp-66) <1 0 0> <1 0 0> 0.053 266.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.077 48.7
GaN (mp-804) <0 0 1> <0 1 0> 0.095 284.9
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.097 299.8
C (mp-48) <1 1 0> <0 1 1> 0.112 299.8
TiO2 (mp-390) <1 0 0> <0 0 1> 0.116 146.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.120 340.9
GaN (mp-804) <1 0 0> <0 1 0> 0.120 170.9
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.126 332.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.130 194.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.135 194.8
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.135 266.0
SiC (mp-11714) <1 0 1> <0 1 0> 0.166 227.9
C (mp-48) <1 0 1> <0 0 1> 0.171 243.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.174 97.4
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.178 266.0
BN (mp-984) <0 0 1> <1 1 0> 0.184 87.6
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.186 87.6
PbSe (mp-2201) <1 1 0> <1 0 1> 0.187 164.8
GaN (mp-804) <1 1 1> <1 0 1> 0.189 247.3
GaSb (mp-1156) <1 1 0> <1 0 1> 0.192 164.8
CdSe (mp-2691) <1 1 0> <1 0 1> 0.200 164.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.203 194.8
Al (mp-134) <1 1 1> <0 0 1> 0.204 194.8
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.207 262.7
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.209 340.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.211 332.5
Al (mp-134) <1 1 0> <0 1 1> 0.212 299.8
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.217 299.8
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.218 243.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.219 194.8
Ni (mp-23) <1 1 0> <1 0 0> 0.234 266.0
CdS (mp-672) <1 1 1> <1 1 0> 0.239 262.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.246 247.3
AlN (mp-661) <1 0 0> <1 1 0> 0.248 262.7
BN (mp-984) <1 1 1> <0 1 1> 0.255 299.8
SiC (mp-8062) <1 1 0> <1 0 1> 0.257 82.4
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.262 87.6
SiC (mp-7631) <0 0 1> <0 1 0> 0.265 284.9
C (mp-66) <1 1 0> <1 0 1> 0.267 164.8
Cu (mp-30) <1 1 0> <1 0 1> 0.268 164.8
SiC (mp-11714) <0 0 1> <0 1 0> 0.271 284.9
C (mp-66) <1 1 1> <1 1 0> 0.278 87.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.287 332.5
TePb (mp-19717) <1 0 0> <0 1 0> 0.289 170.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.290 194.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
233 52 38 0 0 0
52 176 73 0 0 0
38 73 199 0 0 0
0 0 0 74 0 0
0 0 0 0 68 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.2 -0.5 0 0 0
-1.2 7 -2.3 0 0 0
-0.5 -2.3 6 0 0 0
0 0 0 13.6 0 0
0 0 0 0 14.6 0
0 0 0 0 0 18.8
Shear Modulus GV
69 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Al Mn_pv
Final Energy/Atom
-4.6922 eV
Corrected Energy
-65.6902 eV
-65.6902 eV = -65.6902 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 608473
  • 57972
  • 57973
  • 608462
  • 150135

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)