material

MnInPd2

ID:

mp-31328

DOI:

10.17188/1205593


Tags: Indium manganese palladium (1/1/2)

Material Details

Final Magnetic Moment
4.235 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
-0.404 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
9.58 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
GaAs (mp-2534) <1 0 0> <1 0 0> 0.001 165.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.002 165.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.005 175.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.017 165.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.018 286.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.019 247.7
Ge (mp-32) <1 0 0> <1 0 0> 0.020 165.1
C (mp-66) <1 0 0> <1 0 0> 0.023 165.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.023 116.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.026 175.2
C (mp-66) <1 1 1> <1 1 1> 0.027 286.0
BN (mp-984) <0 0 1> <1 1 1> 0.030 71.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.038 165.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.041 175.2
GaN (mp-804) <0 0 1> <1 0 0> 0.046 289.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.052 286.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.058 41.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.059 330.3
Mg (mp-153) <0 0 1> <1 1 0> 0.060 175.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.061 71.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.063 82.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.065 58.4
KCl (mp-23193) <1 1 1> <1 1 1> 0.068 71.5
Al (mp-134) <1 0 0> <1 0 0> 0.099 82.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.104 206.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.104 175.2
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.105 175.2
WS2 (mp-224) <0 0 1> <1 1 0> 0.106 175.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.106 165.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.109 330.3
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.116 143.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.119 233.5
Ni (mp-23) <1 0 0> <1 0 0> 0.122 206.4
C (mp-48) <0 0 1> <1 0 0> 0.123 206.4
Ni (mp-23) <1 1 0> <1 0 0> 0.124 330.3
Cu (mp-30) <1 0 0> <1 0 0> 0.126 206.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.137 233.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.144 330.3
CdS (mp-672) <1 1 1> <1 0 0> 0.154 206.4
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.154 233.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.161 71.5
AlN (mp-661) <0 0 1> <1 0 0> 0.172 206.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.174 82.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.175 291.9
CdS (mp-672) <0 0 1> <1 1 0> 0.176 233.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.194 330.3
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.194 58.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.196 330.3
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.205 286.0
Au (mp-81) <1 1 1> <1 1 1> 0.214 214.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
135 123 123 0 0 0
123 135 123 0 0 0
123 123 135 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
55.5 -26.4 -26.4 0 0 0
-26.4 55.5 -26.4 0 0 0
-26.4 -26.4 55.5 0 0 0
0 0 0 14.7 0 0
0 0 0 0 14.7 0
0 0 0 0 0 14.7
Shear Modulus GV
43 GPa
Bulk Modulus KV
127 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
11.05
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Pd In_d
Final Energy/Atom
-5.9606 eV
Corrected Energy
-23.8425 eV
-23.8425 eV = -23.8425 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51988

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)