material

MnNbRu2

ID:

mp-864992

DOI:

10.17188/1310306


Material Details

Final Magnetic Moment
4.084 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-0.158 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
9.66 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%)

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]
GaSb (mp-1156) <1 0 0> <1 0 0> 0.000 38.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.000 54.7
GaSb (mp-1156) <1 1 1> <1 1 1> 0.000 67.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.003 67.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.003 67.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.003 154.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.005 309.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.005 38.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.006 54.7
CdSe (mp-2691) <1 1 1> <1 1 1> 0.006 67.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.006 38.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.006 54.7
PbSe (mp-2201) <1 1 1> <1 1 1> 0.006 67.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.025 309.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.026 201.0
AlN (mp-661) <0 0 1> <1 0 0> 0.033 270.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.037 116.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.040 218.8
LiF (mp-1138) <1 1 1> <1 1 1> 0.040 201.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.046 309.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.047 164.1
BN (mp-984) <0 0 1> <1 1 1> 0.047 201.0
Ag (mp-124) <1 0 0> <1 0 0> 0.052 154.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.053 193.4
Ag (mp-124) <1 1 0> <1 1 0> 0.055 218.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.056 309.5
Ag (mp-124) <1 1 1> <1 1 1> 0.056 268.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.056 309.5
Cu (mp-30) <1 0 0> <1 1 0> 0.075 273.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.078 38.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.080 164.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.083 54.7
CdS (mp-672) <0 0 1> <1 1 1> 0.096 201.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.097 348.2
C (mp-66) <1 1 0> <1 1 0> 0.098 54.7
C (mp-66) <1 1 1> <1 1 1> 0.100 67.0
Mg (mp-153) <0 0 1> <1 0 0> 0.104 309.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.107 348.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.126 67.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.136 348.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.140 38.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.148 54.7
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.151 67.0
C (mp-48) <0 0 1> <1 1 0> 0.157 273.5
Au (mp-81) <1 0 0> <1 0 0> 0.162 154.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.163 309.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.168 38.7
Au (mp-81) <1 1 0> <1 1 0> 0.172 218.8
Au (mp-81) <1 1 1> <1 1 1> 0.175 268.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.178 54.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
298 180 180 0 0 0
180 298 180 0 0 0
180 180 298 0 0 0
0 0 0 115 0 0
0 0 0 0 115 0
0 0 0 0 0 115
Compliance Tensor Sij (10-12Pa-1)
6.1 -2.3 -2.3 0 0 0
-2.3 6.1 -2.3 0 0 0
-2.3 -2.3 6.1 0 0 0
0 0 0 8.7 0 0
0 0 0 0 8.7 0
0 0 0 0 0 8.7
Shear Modulus GV
93 GPa
Bulk Modulus KV
220 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
220 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
220 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.32

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
NdAu3 (mp-975073) 0.0000 0.014 2
Rb3Ba (mp-975037) 0.0000 0.147 2
SmH3 (mp-867857) 0.0000 0.000 2
ScCu3 (mp-973100) 0.0000 0.040 2
Si3P (mp-972741) 0.0000 0.627 2
CaDyHg2 (mp-866228) 0.0000 0.000 3
LiSc2Pt (mp-865444) 0.0000 0.000 3
CeCdAg2 (mp-865552) 0.0000 0.001 3
AlVOs2 (mp-862700) 0.0000 0.000 3
Tm2CuAu (mp-979044) 0.0000 0.015 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: Mn_pv Nb_pv Ru_pv
Final Energy/Atom
-9.6144 eV
Corrected Energy
-38.4576 eV
-38.4576 eV = -38.4576 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)