material
Sr2Mg(BO3)2
ID:
mp-13541
DOI:
10.17188/1189650
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-3.204 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.580 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Band Structure
Density of States
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
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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) | <1 1 0> | <0 0 1> | 237.1 |
| AlN (mp-661) | <0 0 1> | <1 1 -1> | 327.1 |
| AlN (mp-661) | <1 0 0> | <1 1 1> | 169.9 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 177.5 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 248.1 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 137.9 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 261.7 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 177.5 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 206.8 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 177.5 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 193.2 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 161.0 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 142.3 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 354.1 |
| GaN (mp-804) | <1 0 0> | <1 0 -1> | 85.3 |
| GaN (mp-804) | <1 0 1> | <1 0 -1> | 170.5 |
| GaN (mp-804) | <1 1 0> | <1 0 -1> | 85.3 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 248.1 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 142.3 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 127.9 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 161.0 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 177.5 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 332.0 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 275.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 225.4 |
| CdS (mp-672) | <0 0 1> | <1 0 -1> | 298.4 |
| CdS (mp-672) | <1 0 1> | <1 0 -1> | 127.9 |
| CdS (mp-672) | <1 1 0> | <1 0 -1> | 341.0 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 257.6 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 64.4 |
| Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 170.5 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 96.6 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 225.4 |
| YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 85.3 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 332.0 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 237.1 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 284.5 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 96.6 |
| Te2Mo (mp-602) | <1 1 1> | <0 1 1> | 274.6 |
| Ag (mp-124) | <1 1 0> | <1 1 -1> | 196.3 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 142.3 |
| BN (mp-984) | <1 0 1> | <1 1 -1> | 196.3 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 225.4 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 298.4 |
| MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 236.6 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 225.4 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 170.5 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 128.8 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 295.8 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 284.5 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| K2Ca(CO3)2 (mp-6494) | 0.7186 | 0.000 | 4 |
| K2Mg(CO3)2 (mp-8127) | 0.7197 | 0.000 | 4 |
| Ba2Ca(BO3)2 (mp-549737) | 0.2597 | 0.000 | 4 |
| Sr3Sc(BO3)3 (mp-17562) | 0.7046 | 0.000 | 4 |
| Ba3In(BO3)3 (mp-866313) | 0.6976 | 0.000 | 4 |
| GaH18C3(N3F2)3 (mp-23984) | 0.7200 | 0.000 | 5 |
| AlH18C3(N3F2)3 (mp-24554) | 0.6791 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points72 |
U Values-- |
PseudopotentialsVASP PAW: B O Mg_pv Sr_sv |
Final Energy/Atom-7.1786 eV |
Corrected Energy-83.1782 eV
-83.1782 eV = -78.9645 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 240897
Submitted by
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)