material

Ca3MnN3
ID:

mp-14763
DOI:

10.17188/1190882

Tags: Calcium trinitridomanganate(III)

Material Details

Final Magnetic Moment
0.994 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-1.023 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
3.32 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Cmcm [63]
Hall
-C 2c 2
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 ↑ ↓

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]
BN (mp-984) <1 0 0> <1 0 0> 0.005 155.2
CdS (mp-672) <1 0 0> <0 1 1> 0.007 288.1
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.011 200.4
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.013 211.4
InP (mp-20351) <1 0 0> <0 1 0> 0.026 211.4
Au (mp-81) <1 1 0> <0 1 0> 0.033 296.0
C (mp-66) <1 1 0> <0 1 0> 0.034 126.8
AlN (mp-661) <1 0 1> <0 1 1> 0.047 288.1
AlN (mp-661) <1 0 0> <0 1 0> 0.054 126.8
ZnO (mp-2133) <1 0 1> <0 1 0> 0.057 296.0
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.063 338.3
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.064 338.3
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.071 96.0
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.074 253.7
Au (mp-81) <1 0 0> <0 1 0> 0.080 211.4
GaSe (mp-1943) <0 0 1> <1 1 0> 0.092 200.4
C (mp-48) <1 0 1> <0 1 0> 0.092 338.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.103 258.6
PbS (mp-21276) <1 1 0> <0 1 0> 0.109 253.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.119 258.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.125 267.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.135 258.6
Ag (mp-124) <1 1 1> <1 0 0> 0.138 206.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.145 258.6
Ag (mp-124) <1 0 0> <0 1 0> 0.160 211.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.160 258.6
InP (mp-20351) <1 1 0> <0 1 0> 0.166 253.7
Al (mp-134) <1 0 0> <1 0 0> 0.170 258.6
C (mp-66) <1 0 0> <1 0 0> 0.171 51.7
TiO2 (mp-390) <1 1 1> <1 1 0> 0.173 267.2
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.178 338.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.188 258.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.191 258.6
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.192 338.3
Cu (mp-30) <1 0 0> <1 0 0> 0.196 51.7
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.199 84.6
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.201 42.3
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.211 253.7
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.213 267.2
BN (mp-984) <0 0 1> <0 1 0> 0.215 211.4
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.226 84.6
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.226 338.3
Au (mp-81) <1 1 1> <1 0 0> 0.232 206.9
Mg (mp-153) <1 0 1> <0 1 0> 0.262 296.0
Cu (mp-30) <1 1 0> <0 1 0> 0.265 126.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.266 258.6
PbS (mp-21276) <1 0 0> <0 1 0> 0.272 211.4
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.276 338.3
LiF (mp-1138) <1 1 1> <1 0 0> 0.281 206.9
YAlO3 (mp-3792) <1 1 1> <0 1 1> 0.297 192.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
164 57 45 0 0 0
57 160 42 0 0 0
45 42 179 0 0 0
0 0 0 51 0 0
0 0 0 0 41 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
7.2 -2.2 -1.3 0 0 0
-2.2 7.4 -1.2 0 0 0
-1.3 -1.2 6.2 0 0 0
0 0 0 19.7 0 0
0 0 0 0 24.2 0
0 0 0 0 0 21.9
Shear Modulus GV
52 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
13.87 0.00 0.00
0.00 8.80 0.00
0.00 -0.00 11.63
Dielectric Tensor εij (total)
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
Polycrystalline dielectric constant εpoly
(total)
Refractive Index n
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca3MnN3 (mvc-16448) 0.0122 0.000 3
Ca3CrN3 (mvc-16324) 0.0657 0.000 3
Na3CoO3 (mp-861576) 0.3278 0.020 3
Ca3CrN3 (mp-8670) 0.0916 0.000 3
Ca3VN3 (mp-9029) 0.0710 0.000 3
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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Mn_pv N
Final Energy/Atom
-6.6062 eV
Corrected Energy
-184.9736 eV
-184.9736 eV = -184.9736 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 67888
Submitted by
User remarks:
  • Calcium trinitridomanganate(III)

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)