material

MnPt

ID:

mp-1670

DOI:

10.17188/1192111


Tags: Iron platinum (1/1) Manganese platinum (1/1)

Material Details

Final Magnetic Moment
8.772 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
-0.353 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
13.67 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Ag (mp-124) <1 0 0> <0 0 1> 0.001 17.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.001 43.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.005 43.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.009 77.8
Te2W (mp-22693) <0 1 1> <1 1 0> 0.012 58.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.027 77.8
Ag (mp-124) <1 1 0> <1 1 0> 0.030 73.0
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.033 216.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.034 175.3
Au (mp-81) <1 0 0> <0 0 1> 0.034 17.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.035 112.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.042 250.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.044 175.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.049 175.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.049 77.8
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.052 242.0
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.052 216.9
Ni (mp-23) <1 0 0> <1 0 0> 0.053 62.0
BN (mp-984) <1 1 0> <0 0 1> 0.054 233.4
InAs (mp-20305) <1 1 0> <1 0 0> 0.059 216.9
AlN (mp-661) <1 0 1> <1 0 0> 0.071 123.9
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.079 94.3
CdSe (mp-2691) <1 1 0> <1 0 0> 0.080 216.9
BN (mp-984) <1 1 1> <1 1 0> 0.082 102.3
GaTe (mp-542812) <0 1 0> <1 0 1> 0.099 188.6
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.100 94.3
Au (mp-81) <1 1 0> <1 1 0> 0.106 73.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.106 250.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.106 216.9
GaSb (mp-1156) <1 1 0> <1 0 0> 0.107 216.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.114 112.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.116 77.8
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.117 53.9
Te2W (mp-22693) <0 1 0> <1 1 0> 0.119 160.7
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.123 188.6
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.124 43.8
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.134 322.5
GaSe (mp-1943) <1 0 0> <1 0 0> 0.147 134.3
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.151 154.9
PbSe (mp-2201) <1 1 0> <1 0 0> 0.151 216.9
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.157 155.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.158 77.8
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.161 135.8
Ni (mp-23) <1 1 0> <1 0 0> 0.167 51.6
C (mp-48) <1 1 1> <1 1 0> 0.168 102.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.171 250.7
Ni (mp-23) <1 1 1> <0 0 1> 0.173 190.2
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.179 118.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.181 77.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.189 250.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
257 89 149 0 0 0
89 257 149 0 0 0
149 149 224 0 0 0
0 0 0 100 0 0
0 0 0 0 100 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
6.3 0.4 -4.5 0 0 0
0.4 6.3 -4.5 0 0 0
-4.5 -4.5 10.4 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 14.1
Shear Modulus GV
78 GPa
Bulk Modulus KV
168 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
167 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
168 GPa
Elastic Anisotropy
0.92
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Pt
Final Energy/Atom
-7.9604 eV
Corrected Energy
-31.8416 eV
-31.8416 eV = -31.8416 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 643366
  • 643367
  • 168776
  • 643369
  • 104948
  • 104949

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)