material

MnTePd
ID:

mp-22792
DOI:

10.17188/1198982

Tags: Palladium manganese telluride (1/1/1)

Material Details

Final Magnetic Moment
4.840 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
-0.210 eV

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

Energy Above Hull / Atom
0.034 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
7.53 g/cm3

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

Decomposes To
TePd + 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

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]
Te2W (mp-22693) <1 0 1> <1 0 0> 0.004 201.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.006 321.7
GaN (mp-804) <0 0 1> <1 1 1> 0.007 278.6
Mg (mp-153) <0 0 1> <1 0 0> 0.011 281.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.011 80.4
Ag (mp-124) <1 1 1> <1 1 1> 0.011 209.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.012 170.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.012 281.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.012 281.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.016 170.6
GaP (mp-2490) <1 1 1> <1 1 1> 0.017 209.0
Ni (mp-23) <1 0 0> <1 0 0> 0.018 160.9
Ni (mp-23) <1 1 1> <1 1 1> 0.019 278.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.028 160.9
InP (mp-20351) <1 0 0> <1 0 0> 0.032 321.7
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.035 278.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.039 321.7
Si (mp-149) <1 1 0> <1 1 0> 0.043 170.6
LaF3 (mp-905) <0 0 1> <1 1 0> 0.044 227.5
Si (mp-149) <1 1 1> <1 1 1> 0.044 209.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.046 170.6
C (mp-48) <1 0 1> <1 1 0> 0.047 341.3
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.047 209.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.048 170.6
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.049 209.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.054 227.5
Au (mp-81) <1 1 1> <1 1 1> 0.055 209.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.058 80.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.060 278.6
AlN (mp-661) <0 0 1> <1 1 0> 0.061 170.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.074 341.3
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.078 321.7
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.083 227.5
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.084 209.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.085 69.7
AlN (mp-661) <1 0 0> <1 0 0> 0.086 281.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.087 321.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.106 321.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.108 160.9
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.109 241.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.112 201.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.112 227.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.114 278.6
Al (mp-134) <1 0 0> <1 0 0> 0.115 80.4
BN (mp-984) <1 0 1> <1 1 0> 0.117 341.3
CdS (mp-672) <0 0 1> <1 1 0> 0.123 227.5
GaTe (mp-542812) <0 0 1> <1 1 0> 0.125 227.5
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.142 278.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.146 69.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.148 69.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
100 75 75 0 0 0
75 100 75 0 0 0
75 75 100 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
28 -12 -12 0 0 0
-12 28 -12 0 0 0
-12 -12 28 0 0 0
0 0 0 37.9 0 0
0 0 0 0 37.9 0
0 0 0 0 0 37.9
Shear Modulus GV
21 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
84 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
84 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.39

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GdSnAu (mp-20514) 0.0000 0.000 3
DyNiBi (mp-30452) 0.0000 0.000 3
NbSbRh (mp-31453) 0.0000 0.074 3
MnGaPt (mp-20269) 0.0000 0.273 3
TiNiSb (mp-20952) 0.0000 0.000 3
Na2S (mp-648) 0.0000 0.000 2
LaH2 (mp-24153) 0.0000 0.000 2
Mg2Pb (mp-20724) 0.0000 0.000 2
AsRh2 (mp-2302) 0.0000 0.000 2
PuH2 (mp-24720) 0.0000 0.000 2
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 Te Pd
Final Energy/Atom
-6.0382 eV
Corrected Energy
-18.1145 eV
-18.1145 eV = -18.1145 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 40908
Submitted by
User remarks:
  • Palladium manganese telluride (1/1/1)

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)