material

Ca2Mn3O8
ID:

mp-18893
DOI:

10.17188/1193595

Tags: High pressure experimental phase Dicalcium trimanganese(IV) oxide

Material Details

Final Magnetic Moment
9.000 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
-2.421 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
3.95 g/cm3

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

Decomposes To
Stable
Band Gap
1.391 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
2/m
Crystal System
monoclinic
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]
InAs (mp-20305) <1 1 0> <1 0 0> 0.003 269.9
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.006 269.9
AlN (mp-661) <0 0 1> <1 0 0> 0.012 329.8
Mg (mp-153) <1 0 1> <0 0 1> 0.012 132.4
InP (mp-20351) <1 1 0> <1 0 0> 0.013 149.9
C (mp-66) <1 1 0> <1 0 0> 0.014 90.0
SiC (mp-8062) <1 1 0> <1 0 0> 0.019 269.9
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.021 263.6
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.022 105.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.024 179.9
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.032 316.3
GaN (mp-804) <1 1 0> <0 0 1> 0.036 264.9
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.036 181.9
AlN (mp-661) <1 0 1> <1 0 -1> 0.040 125.6
WSe2 (mp-1821) <1 1 1> <0 1 0> 0.040 263.6
TiO2 (mp-390) <1 0 1> <0 1 0> 0.046 158.2
BaTiO3 (mp-5986) <1 0 0> <1 0 -1> 0.054 251.1
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.055 158.2
ZnO (mp-2133) <1 0 0> <1 1 -1> 0.056 246.0
Te2W (mp-22693) <0 0 1> <0 1 0> 0.056 263.6
Au (mp-81) <1 0 0> <1 0 0> 0.058 209.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.058 198.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.058 239.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.059 179.9
SiC (mp-11714) <1 1 1> <0 0 1> 0.070 331.1
CdSe (mp-2691) <1 1 0> <1 0 0> 0.080 269.9
CsI (mp-614603) <1 1 0> <0 0 1> 0.084 264.9
GaSe (mp-1943) <1 0 0> <1 0 0> 0.087 269.9
LiNbO3 (mp-3731) <1 0 1> <1 0 -1> 0.091 313.9
Au (mp-81) <1 1 1> <1 0 1> 0.094 244.2
GaN (mp-804) <1 0 1> <0 0 1> 0.097 132.4
AlN (mp-661) <1 1 1> <0 0 1> 0.097 198.7
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.098 244.2
Ag (mp-124) <1 0 0> <1 0 0> 0.102 209.9
GaSb (mp-1156) <1 1 0> <1 0 0> 0.110 269.9
Al (mp-134) <1 1 0> <1 1 0> 0.111 303.2
GaN (mp-804) <0 0 1> <1 1 0> 0.119 242.6
TiO2 (mp-390) <1 1 1> <0 0 1> 0.129 331.1
LiTaO3 (mp-3666) <0 0 1> <1 0 -1> 0.129 188.4
MgO (mp-1265) <1 1 1> <1 0 -1> 0.129 62.8
CdS (mp-672) <1 1 1> <1 0 -1> 0.133 313.9
GaSe (mp-1943) <0 0 1> <1 1 0> 0.140 242.6
CdWO4 (mp-19387) <1 0 0> <1 0 -1> 0.140 62.8
LiNbO3 (mp-3731) <0 0 1> <1 0 -1> 0.141 188.4
Mg (mp-153) <1 0 0> <0 1 0> 0.142 263.6
Fe3O4 (mp-19306) <1 1 1> <1 0 -1> 0.146 125.6
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.147 329.8
PbSe (mp-2201) <1 1 1> <1 0 0> 0.148 269.9
WSe2 (mp-1821) <0 0 1> <1 0 -1> 0.149 125.6
MoSe2 (mp-1634) <0 0 1> <1 0 -1> 0.150 125.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
197 69 75 0 3 0
69 219 88 0 9 0
75 88 228 0 -6 0
0 0 0 71 0 13
3 9 -6 0 53 0
0 0 0 13 0 36
Compliance Tensor Sij (10-12Pa-1)
6.1 -1.3 -1.5 0 -0.3 0
-1.3 5.8 -1.8 0 -1.1 0
-1.5 -1.8 5.6 0 1 0
0 0 0 15 0 -5.4
-0.3 -1.1 1 0 19.1 0
0 0 0 -5.4 0 29.4
Shear Modulus GV
60 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
123 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg2SbWO6 (mvc-5023) 0.4293 0.168 4
Mg2MnWO6 (mvc-4987) 0.4237 0.046 4
Mg2FeWO6 (mvc-5051) 0.4265 0.040 4
MnZn2IrO6 (mvc-5821) 0.4026 0.090 4
Mg2TiWO6 (mvc-4996) 0.4376 0.102 4
NiO2 (mvc-12901) 0.3832 0.178 2
Mn5O8 (mp-18922) 0.3717 0.029 2
V3O5 (mp-542441) 0.3841 0.028 2
Mn5O8 (mp-715008) 0.3535 0.029 2
V3O5 (mp-714911) 0.3073 0.005 2
Ca2Co3O8 (mvc-15986) 0.1393 0.000 3
Ca2Mn3O8 (mvc-14972) 0.0177 0.000 3
Ca2Cr3O8 (mvc-3578) 0.1920 0.053 3
Ca2Ni3O8 (mvc-15993) 0.1539 0.001 3
Mn3Cd2O8 (mp-18870) 0.2003 0.000 3
Li4MnSb2WO12 (mp-763536) 0.4373 0.073 5
Li4CrSb(TeO6)2 (mp-781050) 0.4357 0.047 5
Li4CrSb(WO6)2 (mp-764950) 0.4314 0.038 5
Li4FeSb(WO6)2 (mp-767012) 0.4557 0.032 5
Li4NbFe(TeO6)2 (mp-776914) 0.4526 0.026 5
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: O Ca_sv Mn_pv
Final Energy/Atom
-7.0625 eV
Corrected Energy
-102.4727 eV
-102.4727 eV = -91.8119 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:
  • High pressure experimental phase
  • Dicalcium trimanganese(IV) oxide

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)