material

Mn3CuO8

ID:

mp-771841

DOI:

10.17188/1300882


Material Details

Final Magnetic Moment
8.000 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
-1.471 eV

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

Energy Above Hull / Atom
0.061 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
4.18 g/cm3

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

Decomposes To
MnO2 + Cu2O3 + O2
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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
BN (mp-984) <0 0 1> <0 0 1> 0.000 267.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 208.2
C (mp-66) <1 1 0> <1 1 0> 0.010 144.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.010 208.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.012 208.2
Si (mp-149) <1 1 1> <0 0 1> 0.014 208.2
Ag (mp-124) <1 0 0> <0 0 1> 0.015 327.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.016 208.2
Cu (mp-30) <1 0 0> <0 0 1> 0.021 208.2
Cu (mp-30) <1 1 0> <1 1 1> 0.033 147.9
Ag (mp-124) <1 1 1> <0 0 1> 0.034 29.7
C (mp-66) <1 1 1> <0 0 1> 0.036 89.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.041 119.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.042 208.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.047 89.2
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.048 266.4
BN (mp-984) <1 1 0> <1 0 1> 0.053 266.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.056 89.2
Au (mp-81) <1 0 0> <0 0 1> 0.059 327.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.084 208.2
C (mp-48) <0 0 1> <0 0 1> 0.089 208.2
Au (mp-81) <1 1 1> <0 0 1> 0.094 29.7
Mg (mp-153) <1 0 1> <1 0 0> 0.105 167.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.114 238.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.124 208.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.126 119.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.128 167.3
Cu (mp-30) <1 1 1> <0 0 1> 0.129 89.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.141 83.7
BN (mp-984) <1 0 1> <0 0 1> 0.143 327.2
Mg (mp-153) <0 0 1> <0 0 1> 0.149 267.7
Ni (mp-23) <1 0 0> <0 0 1> 0.150 148.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.155 144.9
AlN (mp-661) <0 0 1> <0 0 1> 0.172 208.2
Ge (mp-32) <1 1 0> <1 1 0> 0.177 144.9
InP (mp-20351) <1 0 0> <1 0 1> 0.180 177.6
MoSe2 (mp-1634) <1 1 1> <1 0 1> 0.185 88.8
InP (mp-20351) <1 1 0> <1 0 0> 0.199 251.0
Ge (mp-32) <1 0 0> <1 0 0> 0.200 167.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.201 251.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.201 167.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.202 251.0
C (mp-66) <1 0 0> <0 0 1> 0.202 208.2
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.203 88.8
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.205 251.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.234 208.2
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.234 267.7
LaF3 (mp-905) <1 0 0> <0 0 1> 0.238 267.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.239 267.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.240 267.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
197 103 6 1 0 0
103 197 6 -1 0 -0
6 6 10 0 -0 0
1 -1 0 2 0 -0
0 -0 -0 0 2 1
0 0 0 -0 1 47
Compliance Tensor Sij (10-12Pa-1)
7.1 -3.7 -2.1 -6.4 0 0
-3.7 7.1 -2.1 6.4 0 0
-2.1 -2.1 100.3 0 0 0
-6.4 6.4 0 425.5 0 0
0 0 0 0 425.5 -12.9
0 0 0 0 -12.9 21.6
Shear Modulus GV
30 GPa
Bulk Modulus KV
71 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
31.71
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
72
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv Cu_pv O
Final Energy/Atom
-6.5040 eV
Corrected Energy
-88.7085 eV
-88.7085 eV = -78.0477 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 5.0426 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)