material

MnAlPt

ID:

mp-10892

DOI:

10.17188/1187433


Tags: Aluminium manganese platinum (1/1/1)

Material Details

Final Magnetic Moment
7.288 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
-0.641 eV

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

Energy Above Hull / Atom
0.057 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
10.32 g/cm3

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

Decomposes To
Mn + AlPt
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 212.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 212.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.001 65.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.007 65.4
BN (mp-984) <0 0 1> <0 0 1> 0.009 16.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.013 196.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.024 212.5
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.025 261.6
AlN (mp-661) <1 1 0> <1 1 0> 0.026 82.0
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.029 123.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.032 94.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.041 196.2
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.046 261.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.049 343.3
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.052 261.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.059 212.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.060 196.2
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.063 115.1
InAs (mp-20305) <1 0 0> <1 0 1> 0.064 115.1
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.069 205.1
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.069 94.7
SiC (mp-8062) <1 0 0> <1 0 1> 0.069 57.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.070 118.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.071 277.9
Si (mp-149) <1 0 0> <1 0 0> 0.076 118.4
GaN (mp-804) <1 0 1> <1 1 1> 0.077 132.5
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.077 201.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.080 114.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.083 196.2
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.085 115.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.087 47.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.087 82.0
GaN (mp-804) <1 0 0> <1 0 0> 0.090 284.2
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.091 71.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.093 142.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.097 114.4
Ag (mp-124) <1 0 0> <1 0 0> 0.098 307.9
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.109 94.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.110 147.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.113 213.2
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.115 327.0
GaAs (mp-2534) <1 1 0> <0 0 1> 0.115 327.0
CdSe (mp-2691) <1 0 0> <1 0 1> 0.119 115.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.121 212.5
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.126 246.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.130 65.4
TePb (mp-19717) <1 1 0> <0 0 1> 0.132 245.2
Al (mp-134) <1 1 1> <0 0 1> 0.138 114.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.142 236.8
Ge (mp-32) <1 1 0> <0 0 1> 0.143 327.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
251 136 58 0 -0 0
136 251 58 -0 -0 0
58 58 160 0 0 0
0 -0 0 21 0 0
-0 -0 0 0 21 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
5.8 -2.9 -1.1 0 0 0
-2.9 5.8 -1.1 0 0 0
-1.1 -1.1 7 0 0 0
0 0 0 47.2 0 0
0 0 0 0 47.2 0
0 0 0 0 0 17.4
Shear Modulus GV
47 GPa
Bulk Modulus KV
130 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
116 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
123 GPa
Elastic Anisotropy
1.89
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Al Mn_pv Pt
Final Energy/Atom
-6.9621 eV
Corrected Energy
-41.7729 eV
-41.7729 eV = -41.7729 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57984

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)