material

MnPd3

ID:

mp-31138

DOI:

10.17188/1205452


Tags: Manganese palladium (1/3)

Material Details

Final Magnetic Moment
9.477 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
-0.234 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
10.19 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
I4/mmm [139]
Hall
-I 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaN (mp-804) <1 1 0> <1 1 0> 0.000 87.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.000 77.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.001 31.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.007 77.6
Au (mp-81) <1 0 0> <0 0 1> 0.009 139.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.009 62.1
GaN (mp-804) <0 0 1> <0 0 1> 0.009 170.7
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.012 279.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.019 62.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.020 77.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.032 87.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.035 232.8
BN (mp-984) <1 0 1> <0 0 1> 0.041 201.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.045 87.5
Ag (mp-124) <1 0 0> <0 0 1> 0.054 139.7
Ni (mp-23) <1 0 0> <0 0 1> 0.058 62.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.070 175.1
Mg (mp-153) <1 1 0> <1 1 0> 0.092 87.5
CdS (mp-672) <1 0 1> <1 1 0> 0.093 262.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.095 77.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.102 294.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.113 309.5
Ni (mp-23) <1 1 0> <1 0 1> 0.135 191.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.136 46.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.137 139.7
Mg (mp-153) <1 0 0> <0 0 1> 0.147 232.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.148 77.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.156 279.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.163 62.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.171 186.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.171 77.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.194 310.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.195 217.3
InP (mp-20351) <1 0 0> <0 0 1> 0.196 139.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.197 155.2
Si (mp-149) <1 1 1> <0 0 1> 0.198 155.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.203 310.4
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.205 155.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.209 170.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.210 170.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.216 279.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.217 232.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.218 201.7
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.222 185.7
Mg (mp-153) <1 0 1> <1 0 0> 0.222 185.7
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.223 262.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.226 232.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.230 77.6
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.232 87.5
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.242 177.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
185 130 135 0 0 0
130 185 135 0 0 0
135 135 187 0 0 0
0 0 0 85 0 0
0 0 0 0 85 0
0 0 0 0 0 80
Compliance Tensor Sij (10-12Pa-1)
13.2 -4.9 -5.9 0 0 0
-4.9 13.2 -5.9 0 0 0
-5.9 -5.9 13.9 0 0 0
0 0 0 11.7 0 0
0 0 0 0 11.7 0
0 0 0 0 0 12.5
Shear Modulus GV
61 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
151 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
151 GPa
Elastic Anisotropy
1.79
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Pd
Final Energy/Atom
-6.4037 eV
Corrected Energy
-51.2298 eV
-51.2298 eV = -51.2298 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104941
  • 643301

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)