material

Ca6MnN5

ID:

mp-17577

DOI:

10.17188/1192578


Tags: High pressure experimental phase Hexacalcium trinitridomanganate(III) dinitride

Material Details

Final Magnetic Moment
4.000 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
-1.000 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
2.92 g/cm3

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

Decomposes To
Stable
Band Gap
0.781 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
P63/mcm [193]
Hall
-P 6c 2
Point Group
6/mmm
Crystal System
hexagonal
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]
BN (mp-984) <0 0 1> <0 0 1> 0.002 235.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.013 100.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.016 235.5
Mg (mp-153) <0 0 1> <0 0 1> 0.021 235.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.024 235.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.025 168.2
C (mp-66) <1 0 0> <0 0 1> 0.029 269.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.030 77.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.030 77.0
C (mp-48) <0 0 1> <0 0 1> 0.031 100.9
AlN (mp-661) <0 0 1> <0 0 1> 0.032 33.6
SiC (mp-11714) <1 0 0> <1 0 1> 0.036 252.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.038 77.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.039 302.8
AlN (mp-661) <1 0 0> <1 0 1> 0.040 252.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.042 77.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.049 77.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.050 154.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.054 77.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.061 235.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.061 235.5
GaTe (mp-542812) <1 0 0> <1 1 0> 0.066 133.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.072 308.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.077 168.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.083 201.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.085 33.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.091 154.0
Ag (mp-124) <1 0 0> <1 0 0> 0.098 154.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.100 134.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.102 33.6
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.103 168.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.106 77.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.108 302.8
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.110 168.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.111 33.6
Si (mp-149) <1 1 0> <0 0 1> 0.113 168.2
C (mp-66) <1 1 0> <0 0 1> 0.121 269.2
SiC (mp-8062) <1 1 0> <0 0 1> 0.127 134.6
Cu (mp-30) <1 1 0> <1 0 1> 0.137 168.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.137 154.0
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.137 154.0
GaN (mp-804) <1 0 1> <0 0 1> 0.146 134.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.151 231.0
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.154 168.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.157 235.5
GaN (mp-804) <1 1 1> <1 0 0> 0.158 154.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.161 134.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.163 235.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.163 269.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.164 235.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
140 57 35 -0 0 0
57 140 35 0 0 0
35 35 153 0 0 0
-0 -0 0 28 0 -0
-0 0 0 0 28 0
0 0 0 0 -0 41
Compliance Tensor Sij (10-12Pa-1)
8.8 -3.3 -1.3 0 0 0
-3.3 8.8 -1.3 0 0 0
-1.3 -1.3 7.1 0 0 0
0 0 0 36.1 0 0
0 0 0 0 36.1 0
0 0 0 0 0 24.3
Shear Modulus GV
40 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca6GaN5 (mp-17875) 0.3349 0.000 3
Sr6GaN5 (mp-18635) 0.2155 0.004 3
Ca6FeN5 (mvc-16363) 0.0845 0.000 3
Ca6MnN5 (mvc-16454) 0.0072 0.000 3
Ca6FeN5 (mp-16916) 0.0745 0.000 3
RbMgBO3 (mp-1020633) 0.7473 0.000 4
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: N Ca_sv Mn_pv
Final Energy/Atom
-6.0873 eV
Corrected Energy
-146.0957 eV
-146.0957 eV = -146.0957 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by
User remarks:
  • High pressure experimental phase
  • Hexacalcium trinitridomanganate(III) dinitride

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)