material

MnIr

ID:

mp-2728

DOI:

10.17188/1201481


Tags: Iridium manganese (1/1)

Material Details

Final Magnetic Moment
2.621 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
-0.146 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
15.79 g/cm3

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

Decomposes To
Stable
Band Gap
0.022 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
InP (mp-20351) <1 0 0> <0 0 1> 0.001 35.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.006 113.5
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.014 273.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.018 63.8
PbS (mp-21276) <1 1 1> <1 0 0> 0.033 312.3
Mg (mp-153) <1 1 1> <0 0 1> 0.044 120.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.055 63.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.061 63.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.075 106.4
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.097 205.6
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.107 87.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.111 148.9
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.143 107.3
CdS (mp-672) <1 1 1> <1 0 0> 0.148 156.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.155 63.8
MoS2 (mp-1434) <1 1 1> <0 0 1> 0.158 234.0
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.159 113.5
TiO2 (mp-390) <1 0 0> <1 1 0> 0.173 110.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.197 139.6
SiC (mp-8062) <1 1 0> <1 0 1> 0.205 241.3
SiC (mp-7631) <1 1 0> <0 0 1> 0.209 241.1
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.228 244.0
NaCl (mp-22862) <1 1 0> <1 0 1> 0.235 180.9
Mg (mp-153) <1 0 1> <0 0 1> 0.236 205.6
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.236 107.3
C (mp-48) <1 1 1> <1 1 1> 0.244 170.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.259 163.1
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.270 132.7
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.273 195.2
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.288 139.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.294 63.8
LaF3 (mp-905) <0 0 1> <1 0 0> 0.299 136.6
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.301 219.8
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.308 155.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.316 165.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.324 224.4
AlN (mp-661) <1 0 0> <0 0 1> 0.343 78.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.344 35.5
C (mp-48) <0 0 1> <1 0 0> 0.347 68.3
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.356 87.8
LiF (mp-1138) <1 1 1> <1 0 1> 0.363 229.2
MgAl2O4 (mp-3536) <1 1 1> <1 0 1> 0.386 229.2
InP (mp-20351) <1 1 0> <1 1 1> 0.408 201.7
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.423 48.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.428 63.8
Au (mp-81) <1 0 0> <0 0 1> 0.438 35.5
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.442 193.0
LaF3 (mp-905) <1 0 1> <1 0 0> 0.448 214.7
Ag (mp-124) <1 1 0> <1 1 1> 0.453 170.7
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.462 55.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
574 55 175 0 0 0
55 574 175 0 0 0
175 175 442 0 0 0
0 0 0 215 0 0
0 0 0 0 215 0
0 0 0 0 0 125
Compliance Tensor Sij (10-12Pa-1)
2 0.1 -0.8 0 0 0
0.1 2 -0.8 0 0 0
-0.8 -0.8 2.9 0 0 0
0 0 0 4.7 0 0
0 0 0 0 4.7 0
0 0 0 0 0 8
Shear Modulus GV
190 GPa
Bulk Modulus KV
267 GPa
Shear Modulus GR
175 GPa
Bulk Modulus KR
267 GPa
Shear Modulus GVRH
183 GPa
Bulk Modulus KVRH
267 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Ir
Final Energy/Atom
-9.1589 eV
Corrected Energy
-36.6356 eV
-36.6356 eV = -36.6356 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104496
  • 640796

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)