material
NaGaBr4
ID:
mp-28679
DOI:
10.17188/1202755
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 OrderingNM |
Formation Energy / Atom-1.128 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. |
Density3.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.483 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
X-Ray Absorption Spectra
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 0 0> | <0 0 1> | 293.1 |
| GaN (mp-804) | <1 0 1> | <0 1 1> | 247.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 165.3 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 234.5 |
| AlN (mp-661) | <1 1 0> | <1 1 1> | 165.3 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 58.6 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 123.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 293.1 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 293.1 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 293.1 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 175.9 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 293.1 |
| Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 165.3 |
| Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 165.3 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 293.1 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 234.5 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 234.5 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 293.1 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 58.6 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 234.5 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 218.4 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 175.9 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 165.3 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 247.9 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 293.1 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 175.9 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 293.1 |
| SiC (mp-7631) | <0 0 1> | <1 1 1> | 165.3 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 234.5 |
| SiC (mp-7631) | <1 0 1> | <0 0 1> | 234.5 |
| SiC (mp-7631) | <1 1 0> | <1 1 1> | 165.3 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 218.4 |
| TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 154.5 |
| Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 117.2 |
| LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 218.4 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 293.1 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 234.5 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 175.9 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 175.9 |
| C (mp-66) | <1 0 0> | <0 0 1> | 117.2 |
| Mg (mp-153) | <1 0 0> | <0 1 1> | 247.9 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 293.1 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 154.5 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 154.5 |
| KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 117.2 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 58.6 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 293.1 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 293.1 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 175.9 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 293.1 |
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 |
|---|---|---|---|
| K3AsO4 (mp-680301) | 0.6880 | 0.000 | 3 |
| SbPO4 (mp-770401) | 0.7067 | 0.057 | 3 |
| NaInBr4 (mp-28569) | 0.6363 | 0.007 | 3 |
| NaAlI4 (mp-29395) | 0.0966 | 0.000 | 3 |
| Sb2(PSe3)3 (mp-15046) | 0.6817 | 0.000 | 3 |
| Ba2CaWN4 (mp-669377) | 0.7290 | 0.000 | 4 |
| KTiPSe5 (mp-571544) | 0.7302 | 0.000 | 4 |
| NaSb(PS3)2 (mp-554384) | 0.7061 | 0.000 | 4 |
| TiTlPS5 (mp-558747) | 0.6874 | 0.000 | 4 |
| KTiPS5 (mp-560977) | 0.7119 | 0.000 | 4 |
| GaI2 (mp-570738) | 0.7445 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ga_d Br |
Final Energy/Atom-2.9394 eV |
Corrected Energy-70.5467 eV
-70.5467 eV = -70.5467 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 69650
Submitted by
User remarks:
- Sodium gallium bromide
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)