material

Ca2MnO4
ID:

mp-19050
DOI:

10.17188/1193833

Tags: Dicalcium manganese tetraoxide Dicalcium manganate(IV)

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
-2.761 eV

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

Energy Above Hull / Atom
0.007 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
3.93 g/cm3

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

Decomposes To
Ca2Mn3O8 + CaO
Band Gap
0.375 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
I41/acd [142]
Hall
I 4bw 2aw 1bw
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

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]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.000 248.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.000 110.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.002 220.4
GaN (mp-804) <1 1 0> <1 0 1> 0.002 262.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.005 220.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.007 248.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.011 27.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.011 128.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.012 192.9
Ni (mp-23) <1 0 0> <0 0 1> 0.014 110.2
AlN (mp-661) <1 1 1> <1 0 0> 0.015 257.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.015 248.0
Ag (mp-124) <1 0 0> <0 0 1> 0.015 137.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.017 248.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.018 257.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.026 248.0
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.026 128.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.028 27.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.032 220.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.036 358.2
C (mp-48) <0 0 1> <0 0 1> 0.042 303.1
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.048 330.6
Au (mp-81) <1 0 0> <0 0 1> 0.061 137.8
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.061 220.4
Ni (mp-23) <1 1 0> <1 0 1> 0.073 262.9
C (mp-48) <1 0 0> <0 0 1> 0.077 248.0
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.083 220.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.086 358.2
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.087 131.5
AlN (mp-661) <1 0 1> <0 0 1> 0.094 303.1
C (mp-48) <1 0 1> <0 0 1> 0.095 303.1
Mg (mp-153) <1 0 0> <0 0 1> 0.096 82.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.103 248.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.112 220.4
C (mp-66) <1 0 0> <0 0 1> 0.116 220.4
ZnO (mp-2133) <1 0 0> <0 0 1> 0.121 137.8
Te2W (mp-22693) <0 0 1> <0 0 1> 0.126 358.2
AlN (mp-661) <1 0 0> <0 0 1> 0.127 248.0
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.138 220.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.140 192.9
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.149 55.1
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.152 303.1
TiO2 (mp-390) <1 0 1> <0 0 1> 0.157 275.5
Mg (mp-153) <1 1 0> <1 0 0> 0.168 257.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.184 110.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.186 248.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.211 303.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.211 275.5
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.215 303.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.245 192.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
211 83 90 0 0 0
83 211 90 0 0 0
90 90 249 0 0 0
0 0 0 57 0 0
0 0 0 0 57 0
0 0 0 0 0 103
Compliance Tensor Sij (10-12Pa-1)
6.1 -1.7 -1.6 0 0 0
-1.7 6.1 -1.6 0 0 0
-1.6 -1.6 5.2 0 0 0
0 0 0 17.5 0 0
0 0 0 0 17.5 0
0 0 0 0 0 9.7
Shear Modulus GV
71 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr2HfO4 (mp-752581) 0.1110 0.013 3
Sr2IrO4 (mp-4998) 0.1453 0.000 3
Sr2RhO4 (mp-757102) 0.1263 0.000 3
Pr2NiO4 (mp-541293) 0.6147 0.129 3
Ca2RuO4 (mp-4208) 0.3186 0.038 3
Sr5La3Mn4(WO6)4 (mp-694898) 0.7234 0.038 5
Sr3LaMn2(WO6)2 (mp-706225) 0.6877 0.031 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: Ca_sv Mn_pv O
Final Energy/Atom
-6.8268 eV
Corrected Energy
-208.8150 eV
Uncorrected energy = -191.1510 eV Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV Corrected energy = -208.8150 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 74345
  • 74344
  • 62167
  • 86646
  • 50789
  • 74343
  • 74342
  • 74341
  • 99523
  • 51582
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User remarks:
  • Dicalcium manganate(IV)

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)