material

Ti2MnOs

ID:

mp-865768

DOI:

10.17188/1310975


Material Details

Final Magnetic Moment
0.549 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
-0.504 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
10.01 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 257.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 297.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.001 257.2
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.002 192.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.004 297.0
Au (mp-81) <1 0 0> <1 0 0> 0.018 297.0
C (mp-48) <0 0 1> <1 1 1> 0.019 257.2
Ni (mp-23) <1 1 1> <1 1 1> 0.032 64.3
Ni (mp-23) <1 1 0> <1 1 0> 0.033 52.5
C (mp-66) <1 0 0> <1 0 0> 0.036 334.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.039 257.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.040 257.2
Ge (mp-32) <1 0 0> <1 0 0> 0.043 297.0
AlN (mp-661) <0 0 1> <1 0 0> 0.043 297.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.044 148.5
Si (mp-149) <1 0 0> <1 0 0> 0.051 148.5
Ag (mp-124) <1 0 0> <1 0 0> 0.092 297.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.093 222.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.109 210.0
LiF (mp-1138) <1 1 1> <1 1 1> 0.112 257.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.113 257.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.114 210.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.119 148.5
Al (mp-134) <1 1 0> <1 1 0> 0.135 210.0
LaF3 (mp-905) <1 0 0> <1 1 1> 0.137 321.5
BN (mp-984) <0 0 1> <1 0 0> 0.137 259.9
Al (mp-134) <1 0 0> <1 0 0> 0.140 148.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.141 157.5
Mg (mp-153) <1 1 0> <1 1 0> 0.152 315.0
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.181 259.9
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.183 257.2
GaN (mp-804) <1 0 0> <1 0 0> 0.191 185.6
ZnO (mp-2133) <0 0 1> <1 1 0> 0.194 262.5
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.227 297.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.244 210.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.248 157.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.254 148.5
Ni (mp-23) <1 0 0> <1 1 0> 0.290 262.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.332 64.3
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.341 210.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.348 185.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.348 315.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.357 185.6
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.362 192.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.364 297.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.366 259.9
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.374 257.2
Mg (mp-153) <1 1 1> <1 0 0> 0.378 148.5
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.380 148.5
GaN (mp-804) <1 0 1> <1 1 0> 0.382 262.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
357 130 130 0 0 0
130 357 130 0 0 0
130 130 357 0 0 0
0 0 0 76 0 0
0 0 0 0 76 0
0 0 0 0 0 76
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.9 -0.9 0 0 0
-0.9 3.5 -0.9 0 0 0
-0.9 -0.9 3.5 0 0 0
0 0 0 13.1 0 0
0 0 0 0 13.1 0
0 0 0 0 0 13.1
Shear Modulus GV
91 GPa
Bulk Modulus KV
206 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
206 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
206 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
PmCd3 (mp-862899) 0.0000 0.000 2
V3Re (mp-865385) 0.0000 0.000 2
Ag3Ge (mp-985283) 0.0000 0.105 2
ErTa3 (mp-984707) 0.0000 0.364 2
GaSi3 (mp-983359) 0.0000 0.478 2
Li2TlBi (mp-865713) 0.0000 0.000 3
SmErRu2 (mp-972633) 0.0000 0.004 3
Pm2PdRh (mp-863726) 0.0000 0.000 3
Ta2CrOs (mp-867774) 0.0000 0.000 3
LuScZn2 (mp-973430) 0.0000 0.009 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 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 Os_pv
Final Energy/Atom
-9.5477 eV
Corrected Energy
-38.1910 eV
-38.1910 eV = -38.1910 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)