material

CaMnO3

ID:

mp-19201

DOI:

10.17188/1194051


Tags: Calcium manganese oxide (1/1/3.15) Calcium manganese oxide (1/1/2.98) Calcium manganate(IV)

Material Details

Final Magnetic Moment
12.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.510 eV

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

Energy Above Hull / Atom
0.034 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
4.35 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
0.540 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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%)

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]
C (mp-66) <1 0 0> <1 1 0> 0.005 115.0
InAs (mp-20305) <1 1 0> <0 1 0> 0.012 161.5
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.014 287.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 0> 0.016 161.5
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.017 193.0
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.018 161.5
SiC (mp-11714) <0 0 1> <0 1 1> 0.018 49.6
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.018 297.8
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.018 297.8
SiC (mp-7631) <0 0 1> <0 1 1> 0.020 49.6
TePb (mp-19717) <1 1 1> <0 1 1> 0.021 148.9
SiC (mp-11714) <1 0 0> <0 1 0> 0.021 282.6
SiC (mp-8062) <1 1 1> <0 1 1> 0.025 99.3
ZnO (mp-2133) <1 1 0> <0 1 0> 0.025 121.1
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.027 230.0
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.028 248.2
TePb (mp-19717) <1 1 0> <0 1 0> 0.031 121.1
C (mp-66) <1 1 0> <0 1 0> 0.033 161.5
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.033 321.7
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.033 347.4
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.036 99.3
SiC (mp-8062) <1 1 0> <0 1 0> 0.039 80.7
SiC (mp-7631) <1 1 0> <0 1 0> 0.040 80.7
SiC (mp-11714) <1 1 0> <0 1 0> 0.041 161.5
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> 0.041 115.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.053 144.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.053 144.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.054 259.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.064 28.9
C (mp-48) <0 0 1> <0 1 1> 0.065 99.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.066 144.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.075 259.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 1 0> 0.084 115.0
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.087 230.0
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.091 193.0
GaSe (mp-1943) <0 0 1> <0 1 0> 0.093 201.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.108 259.8
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.108 144.3
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.111 86.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.121 86.6
CdSe (mp-2691) <1 1 0> <0 1 0> 0.122 161.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.122 28.9
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.133 347.4
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.150 144.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.152 317.5
GaSb (mp-1156) <1 1 0> <0 1 0> 0.159 161.5
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.162 242.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.166 144.3
GaN (mp-804) <1 0 1> <0 1 0> 0.171 282.6
BN (mp-984) <1 0 0> <1 1 0> 0.173 57.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
244 78 102 0 0 0
78 287 86 0 0 0
102 86 259 0 0 0
0 0 0 91 0 0
0 0 0 0 95 0
0 0 0 0 0 105
Compliance Tensor Sij (10-12Pa-1)
5.1 -0.9 -1.7 0 0 0
-0.9 4 -1 0 0 0
-1.7 -1 4.9 0 0 0
0 0 0 11 0 0
0 0 0 0 10.5 0
0 0 0 0 0 9.5
Shear Modulus GV
93 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
147 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
147 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
18
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: O Ca_sv Mn_pv
Final Energy/Atom
-6.9458 eV
Corrected Energy
-154.0664 eV
-154.0664 eV = -138.9156 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 6.7234 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 157059
  • 157060
  • 35218
  • 153237
  • 153238
  • 153239
  • 169379
  • 160305
  • 92083
  • 50997
  • 161463
  • 161464
  • 161465
  • 161466
  • 161467
  • 161468
  • 161469
  • 162110
  • 161471
  • 161472
  • 165699
  • 166856
  • 181177
  • 94058
  • 93036
  • 86645
  • 161470

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)