material

MnCuO2
ID:

mp-510589
DOI:

10.17188/1263019

Tags: Copper phyllo-manganate(II) Crednerite Copper(I) manganate(III)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
AFM
Formation Energy / Atom
-1.551 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
5.18 g/cm3

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

Decomposes To
Stable
Band Gap
0.165 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
C2/m [12]
Hall
-C 2y
Point Group
1
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 30379 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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]
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.007 229.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.007 88.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.011 88.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.016 88.3
ZnO (mp-2133) <0 0 1> <0 1 0> 0.019 65.3
Mg (mp-153) <0 0 1> <1 0 -1> 0.021 148.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.025 229.6
InP (mp-20351) <1 0 0> <1 0 0> 0.026 35.3
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.027 195.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.028 158.9
Au (mp-81) <1 1 0> <1 0 0> 0.031 123.6
MoS2 (mp-1434) <1 0 0> <1 1 -1> 0.031 272.5
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.033 185.6
SiC (mp-7631) <1 0 1> <1 0 0> 0.041 335.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.046 118.5
CdS (mp-672) <1 0 1> <1 0 0> 0.053 194.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.055 222.7
MoS2 (mp-1434) <0 0 1> <1 0 -1> 0.057 148.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.057 229.6
WS2 (mp-224) <0 0 1> <1 0 -1> 0.058 148.4
LaF3 (mp-905) <1 1 0> <1 0 -1> 0.059 275.7
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.063 287.9
Al (mp-134) <1 1 1> <0 1 0> 0.065 195.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.068 317.9
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.068 185.6
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.068 73.6
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.070 183.9
GaN (mp-804) <1 0 1> <0 0 1> 0.071 135.5
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.075 85.2
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.078 136.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.079 203.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.085 127.8
Ag (mp-124) <1 1 0> <1 0 0> 0.088 123.6
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.093 27.3
Ge (mp-32) <1 1 1> <0 0 1> 0.094 287.9
InP (mp-20351) <1 1 0> <1 1 0> 0.094 148.5
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.094 287.9
MgAl2O4 (mp-3536) <1 1 1> <0 1 0> 0.095 228.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.095 287.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.104 287.9
AlN (mp-661) <1 0 0> <1 0 1> 0.106 109.4
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.108 135.5
LiNbO3 (mp-3731) <1 1 0> <1 0 -1> 0.112 127.2
GaP (mp-2490) <1 0 0> <0 1 1> 0.115 183.9
DyScO3 (mp-31120) <0 1 0> <0 1 1> 0.116 257.5
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.118 54.7
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.119 255.5
SiC (mp-11714) <1 0 1> <1 0 1> 0.121 191.4
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.124 194.3
Si (mp-149) <1 1 1> <1 1 1> 0.126 255.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
355 97 78 0 -4 0
97 202 50 0 -1 0
78 50 122 0 -1 0
0 0 0 44 0 1
-4 -1 -1 0 19 0
0 0 0 1 0 27
Compliance Tensor Sij (10-12Pa-1)
3.5 -1.3 -1.7 0 0.6 0
-1.3 6 -1.7 0 -0.1 0
-1.7 -1.7 9.9 0 0 0
0 0 0 23 0 -0.9
0.6 -0.1 0 0 53.6 0
0 0 0 -0.9 0 36.8
Shear Modulus GV
48 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
2.29
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgPbO2 (mp-997021) 0.4905 0.045 3
PbAuO2 (mp-997014) 0.5127 0.022 3
MnAuO2 (mp-997183) 0.2596 0.000 3
MnAgO2 (mp-996995) 0.2931 0.000 3
TiCu3O4 (mp-758229) 0.4845 0.071 3
VO2 (mp-715517) 0.7375 0.058 2
CeSe2 (mp-1080306) 0.6668 0.189 2
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv Cu_pv O
Final Energy/Atom
-6.5685 eV
Corrected Energy
-58.6321 eV
Uncorrected energy = -52.5481 eV Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV Corrected energy = -58.6321 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 30379
  • 158960
Submitted by
User remarks:
  • Copper phyllo-manganate(II)
  • Crednerite

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)