material

Mn4Al11

ID:

mp-2856

DOI:

10.17188/1202662


Tags: Aluminium manganese (11/4)

Material Details

Final Magnetic Moment
1.025 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
-0.276 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
4.07 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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]
YAlO3 (mp-3792) <0 0 1> <1 0 -1> 0.007 338.3
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.021 220.5
InAs (mp-20305) <1 1 1> <0 1 0> 0.024 132.3
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.026 132.3
GaSe (mp-1943) <0 0 1> <0 1 0> 0.026 88.2
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.028 44.1
C (mp-66) <1 1 1> <0 1 0> 0.033 44.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.044 299.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.045 224.5
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.052 308.7
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.053 224.5
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.056 224.5
Si (mp-149) <1 1 1> <0 1 0> 0.056 308.7
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.066 299.4
BN (mp-984) <1 0 1> <0 1 -1> 0.068 222.3
BN (mp-984) <0 0 1> <0 1 0> 0.072 44.1
Te2Mo (mp-602) <0 0 1> <1 -1 1> 0.074 339.6
C (mp-48) <1 0 0> <0 0 1> 0.074 249.5
PbSe (mp-2201) <1 1 0> <0 1 0> 0.075 220.5
ZnO (mp-2133) <0 0 1> <0 1 0> 0.076 132.3
C (mp-48) <1 1 0> <0 0 1> 0.078 99.8
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.085 213.5
LiGaO2 (mp-5854) <1 0 0> <0 1 -1> 0.088 177.8
GaSb (mp-1156) <1 1 0> <0 1 0> 0.097 220.5
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.098 274.4
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.099 44.1
WS2 (mp-224) <1 0 0> <0 0 1> 0.100 274.4
Te2W (mp-22693) <0 1 1> <0 0 1> 0.101 174.6
CdSe (mp-2691) <1 1 1> <0 1 0> 0.103 132.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.108 224.5
Si (mp-149) <1 1 0> <0 0 1> 0.115 299.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.115 299.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.116 274.4
SiC (mp-11714) <0 0 1> <0 1 1> 0.117 281.0
SiC (mp-7631) <0 0 1> <0 1 1> 0.120 281.0
CdSe (mp-2691) <1 1 0> <0 1 0> 0.120 220.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.122 299.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.130 274.4
GaSb (mp-1156) <1 1 1> <0 1 0> 0.137 132.3
BN (mp-984) <1 1 0> <0 0 1> 0.141 99.8
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.144 274.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.151 224.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.163 199.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.167 99.8
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.168 132.3
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.169 132.3
Te2Mo (mp-602) <1 0 1> <0 1 -1> 0.169 222.3
Ni (mp-23) <1 1 0> <0 1 0> 0.177 88.2
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.179 220.5
PbSe (mp-2201) <1 1 1> <0 1 0> 0.186 132.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
245 69 72 1 -9 -2
69 260 53 -11 -8 -5
72 53 240 -2 8 -9
1 -11 -2 78 -3 -13
-9 -8 8 -3 78 -5
-2 -5 -9 -13 -5 92
Compliance Tensor Sij (10-12Pa-1)
4.7 -1 -1.2 -0.2 0.5 -0.1
-1 4.3 -0.6 0.7 0.5 0.2
-1.2 -0.6 4.7 0.1 -0.7 0.4
-0.2 0.7 0.1 13.4 0.6 2
0.5 0.5 -0.7 0.6 13 0.7
-0.1 0.2 0.4 2 0.7 11.3
Shear Modulus GV
86 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
125 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Al Mn_pv
Final Energy/Atom
-5.4673 eV
Corrected Energy
-82.0093 eV
-82.0093 eV = -82.0093 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 10509
  • 57975

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)