material

MnAlAu2

ID:

mp-5491

DOI:

10.17188/1267368


Tags: High pressure experimental phase Aluminium gold manganese (1/2/1)

Material Details

Final Magnetic Moment
-0.386 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.244 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
12.04 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
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 ↑ ↓

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%)

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <0 0 1> <1 0 0> 205.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 174.0
GaAs (mp-2534) <1 0 0> <1 0 0> 164.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 41.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 58.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 284.1
KCl (mp-23193) <1 1 1> <1 1 1> 71.0
DyScO3 (mp-31120) <0 1 0> <1 1 0> 174.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 328.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 164.0
CdS (mp-672) <0 0 1> <1 1 0> 232.0
CdS (mp-672) <1 1 1> <1 0 0> 205.0
Te2W (mp-22693) <0 0 1> <1 1 0> 174.0
Te2W (mp-22693) <1 0 0> <1 1 0> 290.0
TePb (mp-19717) <1 0 0> <1 0 0> 41.0
Te2Mo (mp-602) <1 0 0> <1 1 1> 284.1
Te2Mo (mp-602) <1 1 0> <1 1 1> 284.1
Ag (mp-124) <1 1 1> <1 1 1> 213.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 205.0
BN (mp-984) <0 0 1> <1 1 1> 71.0
BN (mp-984) <1 0 0> <1 0 0> 287.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 71.0
MoS2 (mp-1434) <0 0 1> <1 1 0> 174.0
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 174.0
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 246.0
SiC (mp-7631) <1 1 0> <1 1 0> 232.0
AlN (mp-661) <1 0 0> <1 0 0> 287.1
AlN (mp-661) <1 0 1> <1 1 0> 174.0
CeO2 (mp-20194) <1 1 1> <1 1 1> 213.1
TiO2 (mp-2657) <0 0 1> <1 1 1> 213.1
TiO2 (mp-2657) <1 1 1> <1 1 0> 58.0
C (mp-66) <1 0 0> <1 0 0> 164.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 71.0
GaN (mp-804) <0 0 1> <1 0 0> 287.1
GaN (mp-804) <1 0 0> <1 0 0> 205.0
KCl (mp-23193) <1 0 0> <1 0 0> 41.0
KCl (mp-23193) <1 1 0> <1 1 0> 58.0
Mg (mp-153) <1 0 0> <1 0 0> 205.0
InAs (mp-20305) <1 0 0> <1 0 0> 328.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 82.0
LiF (mp-1138) <1 0 0> <1 0 0> 82.0
Te2W (mp-22693) <1 0 1> <1 0 0> 205.0
GaP (mp-2490) <1 1 0> <1 1 0> 174.0
GaP (mp-2490) <1 1 1> <1 1 1> 213.1
InP (mp-20351) <1 0 0> <1 0 0> 328.1
Ni (mp-23) <1 0 0> <1 0 0> 164.0
Ni (mp-23) <1 1 1> <1 1 1> 284.1
PbSe (mp-2201) <1 1 1> <1 1 1> 71.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 205.0
YVO4 (mp-19133) <1 0 0> <1 1 0> 232.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
118 121 121 0 0 0
121 118 121 0 0 0
121 121 118 0 0 0
0 0 0 55 0 0
0 0 0 0 55 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
-247.6 125.2 125.2 0 0 0
125.2 -247.6 125.2 0 0 0
125.2 125.2 -247.6 0 0 0
0 0 0 18.3 0 0
0 0 0 0 18.3 0
0 0 0 0 0 18.3
Shear Modulus GV
32 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
-3 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
-51.31
Poisson's Ratio
0.44

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnAlFe2 (mp-31185) 0.0000 0.000 3
FeCu2Sn (mp-21865) 0.0000 0.243 3
Na2CdPb (mp-20389) 0.0000 0.000 3
Li2ZnSn (mp-11490) 0.0000 0.035 3
ErInCu2 (mp-4552) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VGaFeCo (mp-1066581) 0.0000 0.028 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
Na3As (mp-8860) 0.0000 0.045 2
CeMg3 (mp-1798) 0.0000 0.000 2
Ca3In (mp-20581) 0.0000 0.065 2
Cs3Sb (mp-10378) 0.0000 0.000 2
Ni3Sn (mp-11523) 0.0000 0.053 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Th (mp-11343) 0.0000 0.130 1
Ge (mp-998883) 0.0000 0.346 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 Au
Final Energy/Atom
-5.1078 eV
Corrected Energy
-20.4313 eV
-20.4313 eV = -20.4313 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 606048
  • 57504
  • 606047
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminium gold manganese (1/2/1)

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)