material
Ca3Mn2O7
ID:
mp-19610
DOI:
10.17188/1194813
Final Magnetic Moment12.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.642 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 eVThe 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. |
Density4.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Mn3O8 + CaO |
Band Gap0.228 eVIn 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. |
Hermann MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 102.9 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 145.1 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 145.1 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 203.2 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 174.2 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 232.2 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 106.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 29.0 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 203.2 |
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 261.3 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 319.3 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 87.1 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 29.0 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 209.7 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 145.1 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 145.1 |
| LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 319.3 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 145.1 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 145.1 |
| MgO (mp-1265) | <1 1 0> | <0 1 0> | 232.2 |
| MgO (mp-1265) | <1 1 1> | <0 1 0> | 290.3 |
| TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 290.3 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 232.2 |
| TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 174.2 |
| Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 1 0> | 116.1 |
| C (mp-66) | <1 0 0> | <0 1 0> | 116.1 |
| C (mp-66) | <1 1 0> | <0 1 0> | 319.3 |
| GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 290.3 |
| GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 87.1 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 104.8 |
| GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 261.3 |
| Mg (mp-153) | <0 0 1> | <0 1 0> | 87.1 |
| Mg (mp-153) | <1 0 0> | <0 1 0> | 87.1 |
| Mg (mp-153) | <1 0 1> | <0 1 0> | 319.3 |
| Mg (mp-153) | <1 1 0> | <0 1 0> | 29.0 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 209.7 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 232.2 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 232.2 |
| KP(HO2)2 (mp-23959) | <1 0 0> | <0 1 0> | 116.1 |
| PbS (mp-21276) | <1 0 0> | <0 1 0> | 145.1 |
| GaP (mp-2490) | <1 0 0> | <1 1 1> | 149.7 |
| GaP (mp-2490) | <1 1 0> | <0 1 0> | 87.1 |
| InP (mp-20351) | <1 0 0> | <0 1 0> | 145.1 |
| TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 217.6 |
| TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 87.1 |
| TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 104.8 |
| TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 261.3 |
| Ni (mp-23) | <1 0 0> | <0 1 0> | 319.3 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 145.1 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 290.3 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| La3Ni2O7 (mp-18926) | 0.3544 | 0.016 | 3 |
| La11V12O36 (mp-997527) | 0.3773 | 0.023 | 3 |
| Sr3Sn2O7 (mp-17743) | 0.1306 | 0.003 | 3 |
| Nd4Ni3O10 (mp-567184) | 0.3884 | 0.014 | 3 |
| Ca3Fe2O7 (mvc-3672) | 0.3971 | 0.000 | 3 |
| LiLa3Ti2O9 (mp-766995) | 0.4152 | 0.030 | 4 |
| LiLa4Ti3O12 (mp-756861) | 0.4261 | 0.030 | 4 |
| Sr3CaRu2O9 (mp-557111) | 0.4467 | 0.000 | 4 |
| CaLaMn2O6 (mp-25765) | 0.4158 | 0.004 | 4 |
| Na7Ca3Ta7Ti3O30 (mp-695426) | 0.3069 | 0.014 | 5 |
| Ca3La5Mn6(CuO12)2 (mp-706245) | 0.3338 | 0.011 | 5 |
| Na3Ca7Ta3Ti7O30 (mp-694044) | 0.3397 | 0.012 | 5 |
| Na4CaTa4TiO15 (mp-720689) | 0.3059 | 0.013 | 5 |
| Ca10La6Mg3Ti13O48 (mp-695254) | 0.3516 | 0.015 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: O Ca_sv Mn_pv |
Final Energy/Atom-6.8632 eV |
Corrected Energy-181.2719 eV
-181.2719 eV = -164.7164 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 6.7234 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 96697
Submitted by
User remarks:
- Tricalcium dimanganate(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)