material

MnNi2Sb

ID:

mp-5124

DOI:

10.17188/1263089


Tags: High pressure experimental phase

Material Details

Final Magnetic Moment
3.969 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.117 eV

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

Energy Above Hull / Atom
0.067 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
8.81 g/cm3

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

Decomposes To
MnNi3 + NiSb + MnNiSb
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
We have not yet calculated a detailed bandstructure for this material

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]
MgF2 (mp-1249) <1 1 0> <1 0 0> -0.004 329.8
Te2Mo (mp-602) <0 0 1> <1 0 0> -0.003 109.9
Al (mp-134) <1 0 0> <1 0 0> 0.002 146.6
Al (mp-134) <1 1 0> <1 1 0> 0.002 207.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.003 146.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.004 207.3
C (mp-48) <0 0 1> <1 1 1> 0.007 63.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.009 253.9
Ag (mp-124) <1 0 0> <1 0 0> 0.009 293.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.017 293.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.018 109.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.023 155.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.024 73.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.027 103.6
GaTe (mp-542812) <1 0 1> <1 0 0> 0.027 293.1
Mg (mp-153) <1 0 0> <1 0 0> 0.030 183.2
Ni (mp-23) <1 0 0> <1 1 0> 0.032 259.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.036 329.8
Ni (mp-23) <1 1 0> <1 1 0> 0.039 51.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.039 183.2
Ni (mp-23) <1 1 1> <1 1 1> 0.040 63.5
AlN (mp-661) <1 0 0> <1 0 0> 0.044 109.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.046 219.8
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.048 293.1
Au (mp-81) <1 0 0> <1 0 0> 0.049 293.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.055 36.6
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.071 155.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.073 36.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.074 293.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.077 256.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.080 73.3
ZnO (mp-2133) <1 1 0> <1 0 0> 0.080 329.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.081 293.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.083 51.8
Au (mp-81) <1 1 1> <1 0 0> 0.087 183.2
GaN (mp-804) <1 0 0> <1 0 0> 0.088 183.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.092 293.1
C (mp-66) <1 1 0> <1 1 0> 0.096 310.9
GaN (mp-804) <0 0 1> <1 1 1> 0.099 63.5
AlN (mp-661) <0 0 1> <1 0 0> 0.110 293.1
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.116 207.3
CdS (mp-672) <1 0 1> <1 1 0> 0.121 259.1
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.132 190.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.137 293.1
ZnO (mp-2133) <1 0 0> <1 1 1> 0.140 317.3
C (mp-48) <1 1 0> <1 0 0> 0.141 329.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.161 36.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.162 146.6
C (mp-48) <1 0 1> <1 0 0> 0.164 219.8
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.166 155.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 139 139 -0 -0 -0
139 137 139 -0 -0 -0
139 139 137 -0 -0 -0
-0 -0 -0 72 -0 -0
-0 -0 -0 -0 72 -0
-0 -0 -0 -0 -0 72
Compliance Tensor Sij (10-12Pa-1)
-465.6 234 234 0 0 0
234 -465.6 234 0 0 0
234 234 -465.6 0 0 0
0 0 0 13.9 0 0
0 0 0 0 13.9 0
0 0 0 0 0 13.9
Shear Modulus GV
43 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
-2 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
-123.16
Poisson's Ratio
0.43

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
Ca3Tl (mp-30482) 0.0000 0.056 2
AlFe3 (mp-2018) 0.0000 0.000 2
LaMg3 (mp-2306) 0.0000 0.009 2
PrMg3 (mp-428) 0.0000 0.000 2
Cu3Sn (mp-838) 0.0000 0.077 2
TiInNi2 (mp-22463) 0.0000 0.026 3
LiAl2Ir (mp-11512) 0.0000 0.000 3
UInAu2 (mp-20358) 0.0000 0.025 3
LiAg2Sn (mp-2927) 0.0000 0.000 3
Li2HgGe (mp-16341) 0.0000 0.054 3
Kr (mp-974400) 0.0000 0.002 1
Tb (mp-11446) 0.0000 0.143 1
K (mp-58) 0.0000 0.000 1
H2 (mp-632250) 0.0000 0.000 1
Pb (mp-22692) 0.0000 0.047 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 Ni_pv Sb
Final Energy/Atom
-6.3296 eV
Corrected Energy
-25.3184 eV
-25.3184 eV = -25.3184 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 643114
  • 643107
  • 76080
Submitted by
User remarks:
  • High pressure experimental phase
  • Manganese nickel antimonide (1/2/1)

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)