material

CsNa2BO3
ID:

mp-8871
DOI:

10.17188/1312780

Tags: Cesium disodium borate

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
NM
Formation Energy / Atom
-2.240 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.

Density
3.75 g/cm3

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

Decomposes To
Stable
Band Gap
3.258 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 67524 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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

FEFF XANES

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

Apply Gaussian smoothing:

0 eV
3 eV
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.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.000 258.1
AlN (mp-661) <1 0 1> <0 1 1> 0.007 195.9
PbS (mp-21276) <1 1 1> <1 0 1> 0.008 249.1
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.016 133.1
ZnO (mp-2133) <1 0 0> <1 1 1> 0.017 122.8
TiO2 (mp-390) <1 0 0> <0 0 1> 0.021 332.8
Cu (mp-30) <1 0 0> <0 1 1> 0.023 195.9
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.027 258.1
WS2 (mp-224) <1 0 0> <0 1 0> 0.030 179.6
SiO2 (mp-6930) <1 0 1> <0 1 1> 0.032 244.8
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 0.032 146.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.033 259.5
BN (mp-984) <0 0 1> <1 0 0> 0.043 259.5
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.047 333.7
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.049 107.8
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.050 146.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.050 333.7
MgO (mp-1265) <1 0 0> <0 1 1> 0.053 146.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.058 133.1
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.059 215.5
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.062 309.7
C (mp-48) <1 1 0> <1 0 0> 0.064 296.6
AlN (mp-661) <1 1 1> <1 0 1> 0.066 199.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.071 166.4
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.073 111.2
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.078 195.9
C (mp-48) <1 0 1> <1 0 0> 0.079 259.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.082 166.4
C (mp-48) <0 0 1> <0 1 1> 0.087 146.9
PbSe (mp-2201) <1 1 0> <1 0 0> 0.088 111.2
Fe2O3 (mp-24972) <1 1 1> <1 0 1> 0.090 249.1
PbS (mp-21276) <1 0 0> <0 1 1> 0.090 146.9
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.099 215.5
GaSb (mp-1156) <1 1 0> <1 0 0> 0.105 111.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.109 266.2
GaN (mp-804) <1 0 1> <0 0 1> 0.110 133.1
Ge (mp-32) <1 1 0> <0 0 1> 0.112 232.9
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.113 107.8
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.113 298.9
C (mp-66) <1 0 0> <0 1 1> 0.114 195.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.119 222.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.119 222.5
CdSe (mp-2691) <1 1 0> <1 0 0> 0.120 111.2
C (mp-66) <1 1 0> <1 0 1> 0.121 199.3
Al (mp-134) <1 1 1> <0 0 1> 0.124 166.4
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.124 195.9
GaTe (mp-542812) <1 0 1> <1 0 0> 0.131 296.6
Au (mp-81) <1 1 0> <1 0 1> 0.131 49.8
AlN (mp-661) <1 1 0> <0 1 1> 0.133 293.8
BN (mp-984) <1 0 0> <0 1 0> 0.134 287.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
123 18 16 0 0 0
18 80 28 0 0 0
16 28 96 0 0 0
0 0 0 22 0 0
0 0 0 0 16 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
8.5 -1.6 -1 0 0 0
-1.6 14.2 -3.8 0 0 0
-1 -3.8 11.7 0 0 0
0 0 0 46.2 0 0
0 0 0 0 60.8 0
0 0 0 0 0 112.3
Shear Modulus GV
25 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
1.91
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.93 0.00 0.00
0.00 2.76 0.00
0.00 0.00 2.87
Dielectric Tensor εij (total)
8.58 0.00 0.00
0.00 7.59 0.00
0.00 0.00 8.69
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.85
Polycrystalline dielectric constant εpoly
(total)
8.29
Refractive Index n
1.69
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na2CO5 (mp-675271) 0.6884 0.349 3
KNa2BO3 (mp-8263) 0.6416 0.000 4
RbNa2BO3 (mp-8872) 0.2373 0.000 4
H4CN2O (mp-23778) 0.6481 0.000 4
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Na_pv B O
Final Energy/Atom
-5.5174 eV
Corrected Energy
-81.4575 eV
-81.4575 eV = -77.2437 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 67524
Submitted by
User remarks:
  • Cesium disodium borate

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)