material

MnAlPt2

ID:

mp-10893

DOI:

10.17188/1187434


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

Material Details

Final Magnetic Moment
4.249 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
-0.693 eV

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

Energy Above Hull / Atom
0.006 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
13.14 g/cm3

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

Decomposes To
AlPt + MnPt
Band Gap
0.011 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
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%)

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]
MgO (mp-1265) <1 1 0> <1 0 0> -0.361 76.9
YVO4 (mp-19133) <1 0 0> <1 0 0> -0.318 230.8
WS2 (mp-224) <1 0 0> <1 0 0> -0.144 269.3
MoS2 (mp-1434) <1 0 0> <1 0 0> -0.126 269.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.104 346.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 307.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.006 38.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.007 163.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.007 54.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.009 38.5
LaF3 (mp-905) <0 0 1> <1 0 0> 0.009 230.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.010 307.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.010 54.4
CdSe (mp-2691) <1 1 1> <1 1 1> 0.011 66.6
CdS (mp-672) <0 0 1> <1 1 1> 0.011 199.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.011 346.2
C (mp-66) <1 1 0> <1 1 0> 0.011 54.4
C (mp-66) <1 1 1> <1 1 1> 0.012 66.6
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.021 66.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.021 192.3
Mg (mp-153) <0 0 1> <1 0 0> 0.023 307.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.023 38.5
BN (mp-984) <0 0 1> <1 1 1> 0.024 266.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.025 38.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.026 115.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.027 54.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.027 307.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.027 307.8
GaSb (mp-1156) <1 1 1> <1 1 1> 0.028 66.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.029 54.4
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.030 66.6
AlN (mp-661) <0 0 1> <1 0 0> 0.032 269.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.032 307.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.036 38.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.041 54.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.042 153.9
InAs (mp-20305) <1 1 1> <1 1 1> 0.043 66.6
SiC (mp-7631) <1 0 1> <1 0 0> 0.045 192.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.047 66.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.048 66.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.050 38.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.051 192.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.057 54.4
PbSe (mp-2201) <1 1 1> <1 1 1> 0.060 66.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.065 163.2
Al (mp-134) <1 0 0> <1 1 0> 0.066 163.2
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.067 153.9
C (mp-48) <0 0 1> <1 1 0> 0.072 217.6
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.076 192.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.084 230.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
149 193 193 0 0 -0
193 149 193 -0 0 0
193 193 149 0 -0 0
0 -0 0 79 0 0
0 0 -0 0 79 0
-0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
-14.3 8.1 8.1 0 0 0
8.1 -14.3 8.1 0 0 0
8.1 8.1 -14.3 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 12.7
Shear Modulus GV
38 GPa
Bulk Modulus KV
179 GPa
Shear Modulus GR
-97 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
-29 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
-6.97
Poisson's Ratio
0.59

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiSnPd2 (mp-7243) 0.0000 0.000 3
VCo2Sn (mp-21469) 0.0000 0.067 3
Li2GaAu (mp-30381) 0.0000 0.000 3
CeMgZn2 (mp-13254) 0.0000 0.000 3
ScSnPt2 (mp-30844) 0.0000 0.057 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
SmMg3 (mp-30779) 0.0000 0.000 2
Ni3Sb (mp-10260) 0.0000 0.048 2
Li3Au (mp-11247) 0.0000 0.000 2
Li3Pd (mp-11489) 0.0000 0.000 2
Cu3Sb (mp-2002) 0.0000 0.175 2
Se (mp-119) 0.0000 0.589 1
Er (mp-10753) 0.0000 0.141 1
Nd (mp-4) 0.0000 0.133 1
Tm (mp-10661) 0.0000 0.141 1
Pb (mp-22692) 0.0000 0.047 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 Pt
Final Energy/Atom
-6.9485 eV
Corrected Energy
-27.7941 eV
-27.7941 eV = -27.7941 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57985
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminium manganese platinum (1/1/2)

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)