material

Mn

ID:

mp-35

DOI:

10.17188/1206920


Tags: Manganese Manganese carbide (1/0.07) High pressure experimental phase Manganese - alpha alpha-manganese

Material Details

Final Magnetic Moment
5.076 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
0.000 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
8.27 g/cm3

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

Decomposes To
Stable
Band Gap
0.005 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
I43m [217]
Hall
I 4 2 3
Point Group
43m
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
CeO2 (mp-20194) <1 0 0> <1 0 0> 148.6
GaAs (mp-2534) <1 0 0> <1 0 0> 297.1
SiO2 (mp-6930) <0 0 1> <1 0 0> 222.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 105.0
InAs (mp-20305) <1 0 0> <1 0 0> 74.3
InAs (mp-20305) <1 1 0> <1 1 0> 105.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 297.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 148.6
LiF (mp-1138) <1 0 0> <1 0 0> 148.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 210.1
LiF (mp-1138) <1 1 0> <1 1 0> 210.1
Ag (mp-124) <1 0 0> <1 1 1> 257.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 222.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 297.1
TeO2 (mp-2125) <0 1 0> <1 1 0> 210.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 297.1
Al (mp-134) <1 0 0> <1 0 0> 148.6
Al (mp-134) <1 1 0> <1 1 0> 210.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 74.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 105.0
C (mp-66) <1 1 1> <1 0 0> 222.8
PbS (mp-21276) <1 1 0> <1 1 0> 105.0
GaP (mp-2490) <1 0 0> <1 0 0> 148.6
Ni (mp-23) <1 1 0> <1 1 0> 105.0
TeO2 (mp-2125) <1 0 0> <1 1 0> 210.1
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 128.7
Si (mp-149) <1 0 0> <1 0 0> 148.6
Au (mp-81) <1 0 0> <1 0 0> 297.1
CaCO3 (mp-3953) <0 0 1> <1 0 0> 222.8
CaCO3 (mp-3953) <1 1 0> <1 0 0> 148.6
LaF3 (mp-905) <0 0 1> <1 0 0> 222.8
PbS (mp-21276) <1 0 0> <1 0 0> 74.3
CsI (mp-614603) <1 0 0> <1 0 0> 297.1
PbSe (mp-2201) <1 0 0> <1 0 0> 74.3
PbSe (mp-2201) <1 1 0> <1 1 0> 105.0
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 210.1
ZnO (mp-2133) <1 0 1> <1 0 0> 222.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 297.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 210.1
CdSe (mp-2691) <1 0 0> <1 0 0> 74.3
CdSe (mp-2691) <1 1 0> <1 1 0> 105.0
C (mp-48) <0 0 1> <1 1 0> 105.0
NaCl (mp-22862) <1 0 0> <1 0 0> 297.1
GaSb (mp-1156) <1 0 0> <1 0 0> 74.3
GaSb (mp-1156) <1 1 0> <1 1 0> 105.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 297.1
Cu (mp-30) <1 1 1> <1 0 0> 222.8
GaTe (mp-542812) <1 0 1> <1 0 0> 297.1
Ge (mp-32) <1 0 0> <1 0 0> 297.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 148.6
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
3.49 J/m2 (0.22 eV/Å2)
Weighted work function Φ
4.32 eV
Shape factor η
5.08
Surface energy anisotropy αγ
0.030
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(001) 3.39, 0.21 4.50 0.32
(110) 3.48, 0.22 4.20 0.56
(111) 3.75, 0.23 4.40 0.12

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -9.151 11.113 10.009 12.932
pack_evans_james -9.151 11.116 1.104 5.643
vinet -9.153 11.078 10.494 9.047
tait -9.151 11.100 1.115 7.931
birch_euler -9.153 11.074 1.318 3.050
pourier_tarantola -9.160 11.042 0.220 4.988
birch_lagrange -9.172 11.051 0.869 8.074
murnaghan -9.149 11.144 1.068 5.301
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Yb(Mg4Al3)4 (mp-865880) 0.2390 0.020 3
Tm(Mg4Al3)4 (mp-972093) 0.2462 0.026 3
Nd(Mg4Al3)4 (mp-975395) 0.2478 0.028 3
Y(Mg4Al3)4 (mp-971834) 0.2353 0.026 3
Sm(Mg4Al3)4 (mp-972591) 0.2370 0.026 3
Dy5Mg24 (mp-672670) 0.2255 0.010 2
Tm5Mg24 (mp-1993) 0.2483 0.000 2
Y5Mg24 (mp-1988) 0.3019 0.007 2
Re24Mo5 (mp-12662) 0.2594 0.000 2
Er5Mg24 (mp-2218) 0.2685 0.002 2
Hg (mp-864900) 0.5268 0.001 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

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Mn_pv
Final Energy/Atom
-9.1592 eV
Corrected Energy
-265.6182 eV
-265.6182 eV = -265.6182 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 655106
  • 44761
  • 642935
  • 246889
  • 174037
  • 44932
  • 618255
  • 426954
  • 42774
  • 56133
  • 164349
  • 246890
  • 642933
  • 42743
  • 642938
  • 43058
Submitted by
User remarks:
  • High pressure experimental phase
  • Manganese

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)