material

Mn11Pd21

ID:

mp-758104

DOI:

10.17188/1290989


Material Details

Final Magnetic Moment
50.087 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
-0.232 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
9.67 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KCl (mp-23193) <1 0 0> <0 0 1> 0.002 327.8
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.002 120.4
Cu (mp-30) <1 0 0> <0 0 1> 0.004 65.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.010 262.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.010 240.9
AlN (mp-661) <1 0 1> <0 0 1> 0.015 196.7
Al (mp-134) <1 0 0> <0 0 1> 0.015 65.6
AlN (mp-661) <0 0 1> <1 0 1> 0.016 178.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.018 327.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.019 327.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.021 131.1
GaAs (mp-2534) <1 1 0> <0 0 1> 0.023 327.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.025 65.6
Ge (mp-32) <1 1 0> <0 0 1> 0.029 327.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.043 180.7
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.047 255.5
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.050 89.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.051 65.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.053 65.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.059 327.8
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.063 327.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.075 255.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.076 327.8
BN (mp-984) <1 0 1> <0 0 1> 0.084 262.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.086 327.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.094 65.6
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.096 196.7
CdS (mp-672) <1 1 1> <0 0 1> 0.106 262.2
C (mp-48) <1 0 1> <1 0 1> 0.108 178.0
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.110 255.5
Ge (mp-32) <1 0 0> <0 0 1> 0.121 65.6
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.122 301.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.128 301.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.129 301.1
BN (mp-984) <1 1 1> <1 0 0> 0.145 240.9
Mg (mp-153) <0 0 1> <1 0 0> 0.168 301.1
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.172 89.0
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.179 327.8
AlN (mp-661) <1 1 0> <1 0 0> 0.195 240.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.197 180.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.197 255.5
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.207 89.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.210 65.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.223 180.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.227 262.2
GaN (mp-804) <0 0 1> <1 0 0> 0.230 301.1
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.234 65.6
SiC (mp-8062) <1 1 0> <1 0 0> 0.236 240.9
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.240 170.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.249 327.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
185 129 129 0 -0 0
129 191 100 0 -0 0
129 100 191 0 -0 0
0 0 0 68 0 -0
-0 -0 -0 0 89 0
0 0 0 -0 0 89
Compliance Tensor Sij (10-12Pa-1)
14.3 -6.3 -6.3 0 0 0
-6.3 10 -1 0 0 0
-6.3 -1 10 0 0 0
0 0 0 14.7 0 0
0 0 0 0 11.3 0
0 0 0 0 0 11.3
Shear Modulus GV
63 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
1.38
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Pd
Final Energy/Atom
-6.7752 eV
Corrected Energy
-216.8058 eV
-216.8058 eV = -216.8058 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • supplementary compounds from MIT matgen database

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)