material

Mn3Pt
ID:

mp-30785
DOI:

10.17188/1205146

Tags: Manganese platinum (3/1)

Material Details

Final Magnetic Moment
10.791 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
0.064 eV

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

Energy Above Hull / Atom
0.237 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
10.16 g/cm3

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

Decomposes To
MnPt + Mn
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 104953 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.001 183.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.002 30.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.003 42.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.008 128.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.010 136.1
Mg (mp-153) <1 0 0> <1 1 0> 0.011 149.7
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.014 235.3
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.014 192.5
Mg (mp-153) <0 0 1> <1 1 1> 0.015 26.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.015 30.3
WS2 (mp-224) <1 1 0> <1 1 0> 0.015 235.3
InP (mp-20351) <1 1 1> <1 1 1> 0.015 183.4
Ni (mp-23) <1 1 0> <1 1 0> 0.016 192.5
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.017 299.5
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.017 235.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.017 42.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.017 42.8
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.018 192.5
WS2 (mp-224) <1 1 1> <1 1 1> 0.019 78.6
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.023 320.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.028 64.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.029 226.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.030 235.3
LaF3 (mp-905) <0 0 1> <1 1 1> 0.035 183.4
Te2W (mp-22693) <0 0 1> <1 0 0> 0.039 332.8
BN (mp-984) <0 0 1> <1 1 1> 0.042 104.8
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.043 256.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.049 75.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.049 26.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.049 166.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.050 26.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.057 60.5
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.057 151.3
Si (mp-149) <1 0 0> <1 0 0> 0.058 30.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.060 75.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.063 30.3
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.063 317.6
Si (mp-149) <1 1 0> <1 1 0> 0.067 42.8
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.068 52.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.072 107.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.073 42.8
WS2 (mp-224) <1 0 1> <1 1 0> 0.075 278.1
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.077 287.4
Cu (mp-30) <1 1 1> <1 1 0> 0.078 342.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.082 85.6
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.084 107.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.085 136.1
SiC (mp-7631) <1 0 1> <1 0 0> 0.090 242.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.093 75.6
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.093 183.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
121 74 74 0 0 0
74 121 74 0 0 0
74 74 121 0 0 0
0 0 0 83 0 0
0 0 0 0 83 0
0 0 0 0 0 83
Compliance Tensor Sij (10-12Pa-1)
15.4 -5.9 -5.9 0 0 0
-5.9 15.4 -5.9 0 0 0
-5.9 -5.9 15.4 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 12
Shear Modulus GV
59 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
90 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
90 GPa
Elastic Anisotropy
2.19
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.005 3
CrCoPt2 (mp-570863) 0.0492 0.000 3
LiCa6Ge (mp-12609) 0.0000 0.180 3
GaFeNi2 (mp-1065359) 0.0412 0.066 3
GaCo2Ni (mp-1018060) 0.0157 0.075 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.028 4
CrFeCoNi (mp-1012640) 0.3608 0.118 4
CrFeCoNi (mp-1096923) 0.4019 0.193 4
Ce3Ga (mp-991416) 0.0000 0.000 2
DySn3 (mp-570860) 0.0000 0.029 2
Nb3Fe (mp-999440) 0.0000 0.342 2
CrIr3 (mp-12083) 0.0000 0.000 2
TmPb3 (mp-19820) 0.0000 0.000 2
U (mp-1008669) 0.0000 0.372 1
Na (mp-974558) 0.0000 0.001 1
Br (mp-998870) 0.0000 0.666 1
Mn (mp-8634) 0.0000 0.083 1
Cu (mp-30) 0.0000 0.000 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: Mn_pv Pt
Final Energy/Atom
-8.3253 eV
Corrected Energy
-33.3011 eV
-33.3011 eV = -33.3011 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 104953
Submitted by
User remarks:
  • Manganese platinum (3/1)

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)