material

Mn3CuN

ID:

mp-510380

DOI:

10.17188/1262906


Tags: High pressure experimental phase

Material Details

Final Magnetic Moment
7.459 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
-0.181 eV

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

Energy Above Hull / Atom
0.065 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
7.17 g/cm3

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

Decomposes To
Mn4N + Mn2N + Cu
Band Gap
0.034 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
Pm3m [221]
Hall
-P 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
YAlO3 (mp-3792) <0 1 0> <1 0 0> -0.509 117.3
CaF2 (mp-2741) <1 1 1> <1 0 0> -0.297 263.9
GaP (mp-2490) <1 1 1> <1 0 0> -0.287 263.9
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.285 131.9
ZrO2 (mp-2858) <0 0 1> <1 1 0> -0.277 82.9
TiO2 (mp-2657) <1 0 1> <1 1 0> -0.269 103.7
CdWO4 (mp-19387) <0 0 1> <1 0 0> -0.264 278.5
SiO2 (mp-6930) <1 1 0> <1 1 0> -0.233 145.1
SiC (mp-11714) <1 0 0> <1 0 0> -0.231 249.2
TeO2 (mp-2125) <0 1 1> <1 0 0> -0.196 307.9
ZrO2 (mp-2858) <1 0 -1> <1 1 0> -0.189 145.1
LiGaO2 (mp-5854) <1 1 0> <1 0 0> -0.188 146.6
SrTiO3 (mp-4651) <1 1 1> <1 0 0> -0.171 205.2
Te2Mo (mp-602) <1 0 1> <1 1 0> -0.158 165.9
CdWO4 (mp-19387) <1 0 1> <1 1 0> -0.137 311.0
GaTe (mp-542812) <1 0 1> <1 0 0> -0.136 293.2
C (mp-48) <1 1 0> <1 1 0> -0.129 165.9
SiO2 (mp-6930) <1 0 1> <1 0 0> -0.128 322.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> -0.117 219.9
SiO2 (mp-6930) <1 0 0> <1 1 0> -0.117 82.9
NdGaO3 (mp-3196) <0 0 1> <1 1 0> -0.105 62.2
LiGaO2 (mp-5854) <1 0 1> <1 1 0> -0.090 228.1
WSe2 (mp-1821) <1 0 0> <1 1 0> -0.067 248.8
BN (mp-984) <1 0 0> <1 0 0> -0.057 58.6
InAs (mp-20305) <1 1 1> <1 1 0> -0.050 331.7
ZnTe (mp-2176) <1 1 1> <1 1 0> -0.048 331.7
TiO2 (mp-390) <1 0 0> <1 0 0> -0.046 73.3
Ga2O3 (mp-886) <1 0 1> <1 0 0> -0.045 234.6
TiO2 (mp-390) <1 1 0> <1 1 0> -0.033 103.7
BN (mp-984) <1 1 1> <1 0 0> -0.027 234.6
TiO2 (mp-390) <1 0 1> <1 0 0> -0.024 117.3
Au (mp-81) <1 1 1> <1 0 0> -0.015 366.5
BN (mp-984) <0 0 1> <1 1 0> -0.014 82.9
LiAlO2 (mp-3427) <1 1 0> <1 0 0> -0.008 278.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> -0.001 186.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 131.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.000 186.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.000 62.2
InSb (mp-20012) <1 1 1> <1 1 1> 0.000 76.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.000 62.2
CdTe (mp-406) <1 1 1> <1 1 1> 0.000 76.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.001 25.4
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.001 186.6
AlN (mp-661) <0 0 1> <1 1 1> 0.001 25.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.003 131.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.003 186.6
Cu (mp-30) <1 0 0> <1 0 0> 0.006 117.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.007 293.2
Cu (mp-30) <1 1 0> <1 1 0> 0.008 165.9
C (mp-48) <1 0 1> <1 0 0> 0.008 219.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
84 199 199 0 0 0
199 84 199 0 0 0
199 199 84 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
-5.1 3.6 3.6 0 0 0
3.6 -5.1 3.6 0 0 0
3.6 3.6 -5.1 0 0 0
0 0 0 19.6 0 0
0 0 0 0 19.6 0
0 0 0 0 0 19.6
Shear Modulus GV
8 GPa
Bulk Modulus KV
160 GPa
Shear Modulus GR
209 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
108 GPa
Bulk Modulus KVRH
160 GPa
Elastic Anisotropy
-4.82
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Sr2GaSbO6 (mp-6065) 0.0003 0.039 4
YbBa2SbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Cs2LiYCl6 (mp-567652) 0.0001 0.000 4
Fe4N (mp-535) 0.0000 0.018 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Sr3As2 (mp-1013559) 0.0000 0.370 2
Ba3Bi2 (mp-1013736) 0.0000 0.388 2
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Ca3BiN (mvc-16073) 0.0000 0.000 3
Sr3SbAs (mp-1013541) 0.0000 0.618 3
Yb3SnO (mp-11651) 0.0000 0.000 3
Ba3AsN (mp-1013734) 0.0000 0.079 3
BaMnO3 (mp-1016852) 0.0000 0.110 3
SrLaNbZnO6 (mp-41918) 0.0385 0.126 5
BaLaMgBiO6 (mp-41414) 0.0288 0.095 5
BaCaLaBiO6 (mp-39886) 0.0711 0.154 5
BaLaTaZnO6 (mp-42054) 0.0630 0.111 5
BaLaMgTaO6 (mp-40251) 0.0443 0.080 5
Ba3LaZnReWO12 (mp-705508) 0.6831 0.059 6
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: Cu_pv Mn_pv N
Final Energy/Atom
-8.0866 eV
Corrected Energy
-40.4329 eV
-40.4329 eV = -40.4329 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 628356
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper manganese nitride (1/3/1)

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)