material

MnAl

ID:

mp-771

DOI:

10.17188/1300240


Tags: High pressure experimental phase Aluminium manganese (1/1) Aluminium magnesium (1/1)

Material Details

Final Magnetic Moment
4.717 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
-0.264 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
5.13 g/cm3

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

Decomposes To
Stable
Band Gap
0.008 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
GaP (mp-2490) <1 0 0> <0 0 1> 0.000 30.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.000 219.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.001 219.8
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.008 189.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.009 30.3
CdS (mp-672) <1 0 1> <1 1 0> 0.015 163.5
Mg (mp-153) <1 1 1> <0 0 1> 0.017 30.3
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.020 189.5
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.024 46.8
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.030 122.6
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.031 144.0
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.032 96.4
SiC (mp-7631) <1 0 1> <0 0 1> 0.042 189.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.047 37.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.047 96.4
Bi2Te3 (mp-34202) <1 0 1> <1 1 1> 0.051 140.3
SiC (mp-11714) <1 0 1> <1 1 0> 0.058 163.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.060 37.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.060 60.6
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.068 286.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.069 159.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.072 86.7
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.076 106.1
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.078 113.7
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.080 231.7
Te2W (mp-22693) <0 1 0> <1 1 0> 0.083 54.5
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.089 151.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.092 45.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.095 144.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.102 37.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.112 57.8
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.118 154.2
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.121 232.9
Si (mp-149) <1 0 0> <0 0 1> 0.125 30.3
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.126 86.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.129 233.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.133 30.3
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.138 144.5
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.141 86.7
Te2Mo (mp-602) <1 0 1> <1 0 1> 0.147 110.3
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.150 221.6
Ag (mp-124) <1 0 0> <0 0 1> 0.154 68.2
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.154 144.0
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.157 219.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.162 86.7
GaN (mp-804) <1 1 1> <0 0 1> 0.165 30.3
SiC (mp-7631) <1 0 0> <0 0 1> 0.165 189.5
Mg (mp-153) <0 0 1> <0 0 1> 0.176 60.6
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.176 147.1
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.177 54.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
284 63 108 0 0 0
63 284 108 0 0 0
108 108 164 0 0 0
0 0 0 119 0 0
0 0 0 0 119 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
4.7 0.2 -3.2 0 0 0
0.2 4.7 -3.2 0 0 0
-3.2 -3.2 10.2 0 0 0
0 0 0 8.4 0 0
0 0 0 0 8.4 0
0 0 0 0 0 17.3
Shear Modulus GV
90 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
1.17
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaCuPt2 (mp-644280) 0.1032 0.000 3
VSnRh2 (mp-669918) 0.0207 0.007 3
FeCuPt2 (mp-3702) 0.0628 0.022 3
CrSnRh2 (mp-1018066) 0.0999 0.000 3
LiTlPd2 (mp-12716) 0.0472 0.000 3
Cr8Ni50Mo15W2 (mp-767372) 0.5994 0.030 4
CrFeCoNi (mp-1012640) 0.5616 0.060 4
CrFeCoNi (mp-1096923) 0.5946 0.132 4
Rb3Ga (mp-975015) 0.0032 0.256 2
Rb3Nb (mp-974869) 0.0354 1.180 2
ZnBi3 (mp-971718) 0.0535 0.189 2
MgCd (mp-1039124) 0.0003 0.012 2
CuAu (mp-522) 0.0534 0.000 2
Hg (mp-975272) 0.4880 0.000 1
K (mp-972981) 0.4238 0.009 1
Hg (mp-569360) 0.4133 0.002 1
Eu (mp-1057315) 0.4488 0.000 1
Pr (mp-1009594) 0.4990 0.036 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al Mn_pv
Final Energy/Atom
-6.7173 eV
Corrected Energy
-26.8692 eV
-26.8692 eV = -26.8692 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 608456
  • 608471
  • 57969
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminium magnesium (1/1)

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)