material

Mn3CuN

ID:

mp-510380

DOI:

10.17188/1262906


Tags: Copper manganese nitride (1/3/1)

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
Unknown
Formation Energy / Atom
-0.182 eV

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

Energy Above Hull / Atom
0.064 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
Mn2N + Mn + Cu
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Mn_pv N
Final Energy/Atom
-8.0875 eV
Corrected Energy
-40.4374 eV
-40.4374 eV = -40.4374 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 628356

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)