material

MnSiIr

ID:

mp-21851

DOI:

10.17188/1197197


Tags: High pressure experimental phase Iridium manganese silicide (1/1/1)

Material Details

Final Magnetic Moment
-0.005 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.534 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
10.78 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.001 263.4
Te2W (mp-22693) <1 1 0> <0 1 0> 0.004 111.9
BN (mp-984) <1 1 0> <0 1 0> 0.005 167.9
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.012 223.9
LaF3 (mp-905) <1 0 1> <0 1 0> 0.022 139.9
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.022 139.9
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.023 228.3
ZnO (mp-2133) <1 0 1> <1 0 1> 0.024 99.5
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.029 52.1
AlN (mp-661) <0 0 1> <1 1 1> 0.031 228.3
Cu (mp-30) <1 0 0> <1 1 0> 0.037 52.1
NaCl (mp-22862) <1 0 0> <1 1 0> 0.046 260.3
Te2W (mp-22693) <1 0 0> <0 1 1> 0.046 291.9
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.059 251.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.061 187.3
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.063 251.8
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.067 228.3
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.070 257.5
C (mp-48) <1 1 1> <0 1 0> 0.084 167.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.084 199.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.099 93.6
NdGaO3 (mp-3196) <1 0 0> <0 1 1> 0.112 218.9
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.121 328.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.124 257.5
LaAlO3 (mp-2920) <1 1 1> <0 1 1> 0.127 255.4
InSb (mp-20012) <1 1 0> <0 1 0> 0.139 251.8
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.141 363.8
Mg (mp-153) <1 1 1> <1 0 1> 0.153 149.2
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.154 304.3
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.164 260.3
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.164 260.3
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.169 182.4
CdS (mp-672) <1 1 1> <1 0 0> 0.180 263.4
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.185 139.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.186 351.2
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.188 93.6
TiO2 (mp-390) <0 0 1> <0 1 1> 0.200 73.0
GaTe (mp-542812) <0 0 1> <1 0 1> 0.210 149.2
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.223 307.8
CdS (mp-672) <1 0 0> <0 0 1> 0.224 257.5
GaSe (mp-1943) <1 0 1> <0 1 0> 0.226 139.9
GaN (mp-804) <1 0 1> <1 0 0> 0.226 131.7
GaAs (mp-2534) <1 0 0> <1 1 0> 0.233 260.3
ZnO (mp-2133) <1 0 0> <0 1 0> 0.234 223.9
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.235 255.4
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.237 234.1
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.240 348.2
GaSe (mp-1943) <0 0 1> <0 1 0> 0.244 251.8
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.245 195.9
BN (mp-984) <1 0 0> <1 1 0> 0.258 156.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
184 110 109 0 0 0
110 330 150 0 0 0
109 150 278 0 0 0
0 0 0 83 0 0
0 0 0 0 91 0
0 0 0 0 0 76
Compliance Tensor Sij (10-12Pa-1)
7.6 -1.6 -2.1 0 0 0
-1.6 4.3 -1.7 0 0 0
-2.1 -1.7 5.4 0 0 0
0 0 0 12.1 0 0
0 0 0 0 11 0
0 0 0 0 0 13.1
Shear Modulus GV
78 GPa
Bulk Modulus KV
170 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
155 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na2LiGaAs2 (mp-9722) 0.6037 0.000 4
K2LiInAs2 (mp-505431) 0.5925 0.000 4
K2LiGaAs2 (mp-9703) 0.6480 0.000 4
LiCa2InGe2 (mp-570850) 0.6423 0.000 4
KNa4SnSb3 (mp-6758) 0.4738 0.004 4
SrH2 (mp-23714) 0.4063 0.000 2
BaH2 (mp-23715) 0.3530 0.000 2
YbH2 (mp-864603) 0.3558 0.000 2
CaH2 (mp-23713) 0.4298 0.000 2
Fe3P (mp-18708) 0.4559 0.000 2
MnSiRh (mp-22565) 0.1397 0.000 3
MnCoSi (mp-19809) 0.1957 0.005 3
TiSiRu (mp-505822) 0.2468 0.062 3
TiCoSi (mp-21306) 0.2526 0.000 3
MnCoGe (mp-21286) 0.2445 0.003 3
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: Si Mn_pv Ir
Final Energy/Atom
-8.3502 eV
Corrected Energy
-100.2030 eV
-100.2030 eV = -100.2030 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 246547
  • 246548
Submitted by
User remarks:
  • High pressure experimental phase
  • Iridium manganese silicide (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)