Tags: Sodium tetrabarium tris(borate) Sodium tetrabarium trisborate

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Formation Energy / Atom
-3.066 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.

4.82 g/cm3

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

Decomposes To
Band Gap
3.984 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
Ia3d [230]
-I 4bd 2c 3
Point Group
Crystal System

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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


Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
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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.


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 similarity distance measure: Documentation.
material # of elements distance
NaSr4(BO3)3 (mp-560768) 4 0.1101
Eu3BWO9 (mp-566088) 4 0.3952
CeSc3(BO3)4 (mp-16097) 4 0.3952
Sr4Li(BO3)3 (mp-554003) 4 0.0812
TbFe3(BO3)4 (mp-19136) 4 0.3860
SbO2 (mvc-6570) 2 0.6651
V9O17 (mp-565758) 2 0.6667
V7O13 (mp-556332) 2 0.6743
TiO2 (mp-775938) 2 0.6575
B7H10 (mp-27820) 2 0.6101
CdSO3 (mp-18634) 3 0.4991
CdSO3 (mp-556680) 3 0.4672
CaCO3 (mp-560265) 3 0.4937
Zn(NO3)2 (mp-772617) 3 0.4880
NaMnO4 (mp-780552) 3 0.4299
K5NaFe2(CO2)12 (mp-704100) 5 0.4176
Na3MgC2BrO6 (mp-646116) 5 0.4978
Sr6YSc(BO3)6 (mp-18043) 5 0.4223
SbH6C(NCl2)3 (mp-703545) 5 0.4964
Na3MgC2ClO6 (mp-566231) 5 0.4850
B (mp-161) 1 1.0681
B (mp-632401) 1 1.1231
B (mp-570316) 1 1.1770
S (mp-655141) 1 1.1665
Ga (mp-567540) 1 1.2404
SiH18C2N8(OF3)2 (mp-766429) 6 0.6390
H48PtW6C8(NO)24 (mp-773991) 6 0.6749
CdH4CN2Cl2O (mp-697033) 6 0.6834
K3WC4N4OF (mp-651173) 6 0.6624
K3H8RhC4(ClO6)2 (mp-753955) 6 0.6887
ReH22C4S4N8Cl8O3 (mp-707926) 7 0.8295
ReH12C2S2N4Cl5O3 (mp-720928) 7 0.7345
ReH22C4S4N8Cl8O3 (mp-720895) 7 0.7994
ZnAs2C6S12N12(OF2)6 (mp-556173) 7 0.8677
Mo3H8C4SN2Cl6O7 (mp-744073) 7 0.7524
NaCa3UH16C3SO25F (mp-707264) 8 1.2827
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.1438
FeP2H24C8S4NClO4 (mp-744839) 8 1.6089
CoP2H24C8S4NClO4 (mp-746679) 8 1.5043
GaCoPH18C9NCl2O3 (mp-605176) 8 1.3640
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: B O Na_pv Ba_sv
Final Energy/Atom
-7.0159 eV
Corrected Energy
-1004.7337 eV
-1004.7337 eV = -954.1688 eV (uncorrected energy) - 50.5649 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 250195
  • 170863

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)