CsNa2BO3
Elasticity Data ELAMP-ID: mp-8871 · Space group: Pmmn (#59)
Basic Information
Formula
CsNa2BO3
MP-ID
mp-8871
Elements
4
Sites
14
Density
3.7496
g/cm³
Volume
210.53
ų
Cell a
5.6783
Å
Cell b
5.8606
Å
Cell c
6.3264
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.61 | 5.6783 | 32.4 | (1,0,0) |
| 20.66 | 4.2993 | 75.1 | (0,1,1) |
| 21.02 | 4.2258 | 36.3 | (1,0,1) |
| 21.79 | 4.0781 | 43.3 | (1,1,0) |
| 26.00 | 3.4277 | 76.5 | (1,1,1) |
| 28.21 | 3.1632 | 48.7 | (0,0,2) |
| 30.51 | 2.9303 | 59.7 | (0,2,0) |
| 32.40 | 2.7634 | 47.4 | (1,0,2) |
| 34.44 | 2.6040 | 24.6 | (1,2,0) |
| 34.63 | 2.5903 | 68.6 | (2,0,1) |
| 35.12 | 2.5551 | 73.5 | (2,1,0) |
| 35.93 | 2.4995 | 100.0 | (1,1,2) |
| 37.34 | 2.4080 | 58.5 | (1,2,1) |
| 42.03 | 2.1497 | 9.8 | (0,2,2) |
| 45.10 | 2.0104 | 60.0 | (1,2,2) |
| 45.64 | 1.9877 | 13.3 | (2,1,2) |
| 45.72 | 1.9843 | 16.5 | (0,1,3) |
| 45.91 | 1.9769 | 3.1 | (1,0,3) |
| 46.81 | 1.9407 | 24.1 | (2,2,1) |
| 48.61 | 1.8732 | 9.8 | (1,1,3) |
| 48.79 | 1.8666 | 15.8 | (0,3,1) |
| 49.33 | 1.8473 | 1.8 | (1,3,0) |
| 50.32 | 1.8133 | 8.6 | (3,0,1) |
| 50.68 | 1.8012 | 2.8 | (3,1,0) |
Energy Properties
Formation Energy/atom
-2.22403
eV/atom
Energy/atom
-5.81184
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.5174
eV/atom
Volume/atom
15.04
ų
c/a Ratio
1.1141
Electronic Properties
Metallic
Non-metal
Band Gap
3.247
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
47.016
GPa
GVRH
21.559
GPa
Young's Modulus E
56.102
GPa
Poisson Ratio ν
0.301
Pugh Ratio K/G
2.181
Vickers Hardness Est.
1.842
GPa
Ductility
Brittle
Anisotropy
2.039
Lame λ
32.643
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.429
Element Family
Metalloid-Nonmetal
Solute Fraction
0.571
Interstitial Fraction
0.143
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.0390
Homogeneous Poisson ν
0.3010
Debye Temperature
520.6
K
Sound Velocity
2,678.7
m/s
Homogeneity
0.3010
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8871
Reference Citation
The crystal structure and related material properties of CsNa2BO3 were obtained from the Materials Project database (MP-ID: mp-8871, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_CsNa2BO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67828800
_cell_length_b 5.86054900
_cell_length_c 6.32642300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNa2BO3
_chemical_formula_sum 'Cs2 Na4 B2 O6'
_cell_volume 210.52997744
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.87334900 0.50000000 0.50000000 1.0
Cs Cs1 1 0.12665100 0.00000000 0.00000000 1.0
Na Na2 1 0.36000000 0.50000000 0.76860700 1.0
Na Na3 1 0.36000000 0.50000000 0.23139300 1.0
Na Na4 1 0.64000000 0.00000000 0.73139300 1.0
Na Na5 1 0.64000000 0.00000000 0.26860700 1.0
B B6 1 0.78118400 0.50000000 0.00000000 1.0
B B7 1 0.21881600 0.00000000 0.50000000 1.0
O O8 1 0.65124700 0.29455500 0.00000000 1.0
O O9 1 0.34875300 0.20544500 0.50000000 1.0
O O10 1 0.02637300 0.50000000 0.00000000 1.0
O O11 1 0.97362700 0.00000000 0.50000000 1.0
O O12 1 0.34875300 0.79455500 0.50000000 1.0
O O13 1 0.65124700 0.70544500 0.00000000 1.0
