material
Li3MnBAsO7
ID:
mp-771436
DOI:
10.17188/1300537
Final Magnetic Moment8.000 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-2.250 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.094 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2O3 + MnO2 + Li3AsO4 + Mn(AsO3)2 + Li3B7O12 |
Band Gap0.989 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Band Structure
Density of States
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 1 0> | 144.1 |
| AlN (mp-661) | <1 0 1> | <1 0 -1> | 325.1 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 137.9 |
| AlN (mp-661) | <1 1 1> | <1 1 -1> | 311.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 216.1 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 274.8 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 214.1 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 310.2 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 172.4 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 310.2 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 275.8 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 325.1 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 289.7 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 216.1 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 195.0 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 68.9 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 206.8 |
| CdS (mp-672) | <0 0 1> | <0 1 1> | 164.9 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 57.9 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 310.2 |
| CdS (mp-672) | <1 1 0> | <1 0 -1> | 195.0 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 214.1 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 206.8 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 172.4 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 103.4 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 209.2 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 311.4 |
| TePb (mp-19717) | <1 1 0> | <1 1 -1> | 311.4 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 342.5 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 173.8 |
| Ag (mp-124) | <1 1 0> | <1 0 -1> | 195.0 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 206.8 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 219.9 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 173.8 |
| BN (mp-984) | <1 0 0> | <1 1 0> | 288.2 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 241.3 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 171.2 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 164.9 |
| MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 288.2 |
| MoS2 (mp-1434) | <1 1 1> | <1 1 -1> | 233.5 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 68.9 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 206.8 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 172.4 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 130.0 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 260.1 |
| GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 195.0 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 171.2 |
| GaN (mp-804) | <1 1 0> | <1 0 -1> | 260.1 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 137.9 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 231.8 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Li2Si2Ni2O7 (mp-767861) | 0.4552 | 0.070 | 4 |
| Li3MnSi2O7 (mp-780126) | 0.4743 | 0.058 | 4 |
| Li2Si2Cu2O7 (mp-759054) | 0.5596 | 0.140 | 4 |
| Li2NiP2O7 (mp-694722) | 0.5645 | 0.026 | 4 |
| LiCu4(PO4)3 (mp-762116) | 0.5732 | 0.072 | 4 |
| LiAgF3 (mp-752605) | 0.6181 | 0.050 | 3 |
| MgSiO3 (mp-554137) | 0.6102 | 0.112 | 3 |
| MgSiO3 (mp-556940) | 0.6386 | 0.113 | 3 |
| Li2Cr2O7 (mp-770745) | 0.6491 | 0.067 | 3 |
| Ca5Ge3O11 (mp-774105) | 0.6301 | 0.016 | 3 |
| Li3CrBAsO7 (mp-772733) | 0.3295 | 0.086 | 5 |
| Li3SiSnBO7 (mp-770756) | 0.2599 | 0.059 | 5 |
| Li3VBPO7 (mp-770014) | 0.2378 | 0.088 | 5 |
| Li3CrBPO7 (mp-770034) | 0.3100 | 0.079 | 5 |
| Li3MnBPO7 (mp-771732) | 0.2097 | 0.082 | 5 |
| Li12FeNi3P4(CO7)4 (mp-767731) | 0.5371 | 0.040 | 6 |
| Li6FeNiP2(CO7)2 (mp-767289) | 0.5210 | 0.040 | 6 |
| Li6CoNiP2(CO7)2 (mp-767291) | 0.5236 | 0.043 | 6 |
| Li6VCoP2(CO7)2 (mp-767294) | 0.5158 | 0.060 | 6 |
| Li12V3FeP4(CO7)4 (mp-767693) | 0.5360 | 0.065 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points16 |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv B As O |
Final Energy/Atom-6.4169 eV |
Corrected Energy-180.0331 eV
-180.0331 eV = -166.8393 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.3617 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- supplementary compounds from MIT matgen database
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)