material

MnSbIr

ID:

mp-10154

DOI:

10.17188/1186682


Tags: Iridium manganese antimonide (1/1/1)

Material Details

Final Magnetic Moment
3.074 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
-0.193 eV

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

Energy Above Hull / Atom
0.066 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
10.71 g/cm3

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

Decomposes To
Mn3Ir + MnIr + Sb2Ir
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

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%)

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]
Si (mp-149) <1 0 0> <1 0 0> 0.000 149.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.001 149.6
Ge (mp-32) <1 0 0> <1 0 0> 0.001 299.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 259.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.002 259.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.005 224.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.008 149.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.008 211.6
LiF (mp-1138) <1 1 1> <1 1 1> 0.008 259.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.008 259.2
C (mp-48) <0 0 1> <1 1 1> 0.011 194.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.013 211.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.026 299.2
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.030 261.8
BN (mp-984) <0 0 1> <1 0 0> 0.033 261.8
Mg (mp-153) <1 1 0> <1 1 0> 0.033 317.4
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.035 259.2
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.045 194.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.046 261.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.052 259.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.058 299.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.060 259.2
Cu (mp-30) <1 1 0> <1 1 0> 0.076 317.4
AlN (mp-661) <0 0 1> <1 0 0> 0.087 299.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.092 187.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.095 317.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.096 187.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.096 64.8
Mg (mp-153) <1 1 1> <1 0 0> 0.108 149.6
Au (mp-81) <1 0 0> <1 0 0> 0.113 299.2
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.117 187.0
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.118 194.4
GaN (mp-804) <1 1 0> <1 1 0> 0.119 317.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.128 261.8
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.128 259.2
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.131 149.6
ZnO (mp-2133) <0 0 1> <1 1 1> 0.131 64.8
GaN (mp-804) <1 0 1> <1 1 0> 0.132 264.5
GaN (mp-804) <1 0 0> <1 0 0> 0.138 187.0
LaF3 (mp-905) <1 0 0> <1 1 1> 0.139 323.9
Ni (mp-23) <1 1 0> <1 1 0> 0.147 52.9
Ni (mp-23) <1 1 1> <1 1 1> 0.148 64.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.149 149.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.152 158.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.153 194.4
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.154 259.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.160 194.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.195 264.5
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.196 299.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.200 224.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
177 110 110 0 0 0
110 177 110 0 0 0
110 110 177 0 0 0
0 0 0 45 0 0
0 0 0 0 45 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
10.8 -4.1 -4.1 0 0 0
-4.1 10.8 -4.1 0 0 0
-4.1 -4.1 10.8 0 0 0
0 0 0 22.1 0 0
0 0 0 0 22.1 0
0 0 0 0 0 22.1
Shear Modulus GV
41 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Sb Ir
Final Energy/Atom
-7.5761 eV
Corrected Energy
-22.7284 eV
-22.7284 eV = -22.7284 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44660

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)