material

Ti2MnSi

ID:

mp-999047

DOI:

10.17188/1317455


Tags: High pressure experimental phase Titanium manganese silicon (2/1/1)

Material Details

Final Magnetic Moment
-1.013 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
-0.365 eV

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

Energy Above Hull / Atom
0.228 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
5.43 g/cm3

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

Decomposes To
Ti5Si3 + TiMn2Si + TiMn2
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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <0 0 1> <1 0 0> 181.6
AlN (mp-661) <1 0 0> <1 0 0> 108.9
AlN (mp-661) <1 0 1> <1 1 0> 256.8
AlN (mp-661) <1 1 1> <1 1 0> 205.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 145.3
GaAs (mp-2534) <1 0 0> <1 0 0> 290.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 326.8
GaN (mp-804) <1 0 1> <1 0 0> 217.9
GaN (mp-804) <1 1 0> <1 1 0> 308.1
SiO2 (mp-6930) <0 0 1> <1 0 0> 108.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 254.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 326.8
InAs (mp-20305) <1 0 0> <1 0 0> 36.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 290.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 145.3
CdS (mp-672) <0 0 1> <1 0 0> 181.6
LiF (mp-1138) <1 0 0> <1 0 0> 145.3
YVO4 (mp-19133) <1 0 0> <1 1 1> 188.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 108.9
Te2Mo (mp-602) <1 1 1> <1 0 0> 181.6
Ag (mp-124) <1 0 0> <1 0 0> 290.5
Ag (mp-124) <1 1 0> <1 0 0> 254.2
Ag (mp-124) <1 1 1> <1 0 0> 181.6
BN (mp-984) <0 0 1> <1 0 0> 108.9
BN (mp-984) <1 0 1> <1 0 0> 217.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 181.6
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 254.2
AlN (mp-661) <1 1 0> <1 1 0> 308.1
Al (mp-134) <1 0 0> <1 0 0> 145.3
Al (mp-134) <1 1 1> <1 1 1> 251.6
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 188.7
GaN (mp-804) <0 0 1> <1 1 1> 62.9
GaN (mp-804) <1 0 0> <1 0 0> 181.6
GaN (mp-804) <1 1 1> <1 1 0> 154.1
SiO2 (mp-6930) <1 0 1> <1 1 1> 314.5
KCl (mp-23193) <1 0 0> <1 0 0> 326.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 205.4
SiC (mp-7631) <0 0 1> <1 0 0> 290.5
SiC (mp-7631) <1 1 0> <1 1 0> 154.1
InAs (mp-20305) <1 1 0> <1 1 0> 51.4
InAs (mp-20305) <1 1 1> <1 1 1> 62.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 205.4
KTaO3 (mp-3614) <1 1 1> <1 1 1> 251.6
MgO (mp-1265) <1 1 0> <1 1 0> 51.4
MgO (mp-1265) <1 1 1> <1 0 0> 254.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 108.9
TiO2 (mp-2657) <1 1 0> <1 1 0> 154.1
CdS (mp-672) <1 0 1> <1 1 0> 256.8
LiF (mp-1138) <1 1 0> <1 1 0> 205.4
LiF (mp-1138) <1 1 1> <1 1 1> 251.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
506 515 515 0 0 0
515 506 515 0 0 0
515 515 506 0 0 0
0 0 0 54 0 0
0 0 0 0 54 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
-73.3 37 37 0 0 0
37 -73.3 37 0 0 0
37 37 -73.3 0 0 0
0 0 0 18.4 0 0
0 0 0 0 18.4 0
0 0 0 0 0 18.4
Shear Modulus GV
31 GPa
Bulk Modulus KV
512 GPa
Shear Modulus GR
-13 GPa
Bulk Modulus KR
512 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
512 GPa
Elastic Anisotropy
-16.86
Poisson's Ratio
0.49

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlVFeCo (mp-1008530) 0.0000 0.027 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
Yb3Na (mp-980189) 0.0000 0.077 2
K3Si (mp-973528) 0.0000 0.334 2
LaAu3 (mp-976113) 0.0000 0.016 2
YbRu (mp-567116) 0.0000 0.206 2
ErH3 (mp-1018063) 0.0000 0.000 2
NdAgAu2 (mp-864892) 0.0000 0.015 3
SrNiIr2 (mp-631346) 0.0000 0.953 3
NaHgPd2 (mp-865097) 0.0000 0.000 3
TiZnNi2 (mp-865093) 0.0000 0.000 3
Re2CuCl (mp-631418) 0.0000 1.456 3
Ge (mp-998883) 0.0000 0.346 1
Ni (mp-1008728) 0.0000 0.098 1
Si (mp-1014212) 0.0000 0.541 1
Cu (mp-998890) 0.0000 0.035 1
Al (mp-998860) 0.0000 0.095 1
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: Ti_pv Mn_pv Si
Final Energy/Atom
-7.9599 eV
Corrected Energy
-31.8395 eV
-31.8395 eV = -31.8395 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • High pressure experimental phase
  • Titanium manganese silicon (2/1/1)

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)