Na(BH)6
Elasticity Data ELAMP-ID: mp-978278 · Space group: P2_1/c (#14)
Basic Information
Formula
Na(BH)6
MP-ID
mp-978278
Elements
3
Sites
52
Density
1.2307
g/cm³
Volume
506.79
ų
Cell a
10.5164
Å
Cell b
6.9913
Å
Cell c
9.3772
Å
α Angle
47.31
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 15.26 | 5.8052 | 100.0 | (1,1,1) |
| 15.37 | 5.7649 | 37.4 | (1,0,1) |
| 16.86 | 5.2582 | 1.8 | (2,0,0) |
| 17.26 | 5.1391 | 1.1 | (0,1,0) |
| 19.22 | 4.6173 | 7.8 | (1,1,0) |
| 20.74 | 4.2821 | 8.6 | (1,1,2) |
| 21.17 | 4.1959 | 4.5 | (2,1,1) |
| 24.22 | 3.6753 | 6.0 | (2,1,0) |
| 25.45 | 3.4994 | 2.2 | (2,1,2) |
| 25.85 | 3.4464 | 5.4 | (0,0,2) |
| 26.98 | 3.3047 | 5.9 | (1,2,2) |
| 28.51 | 3.1310 | 4.4 | (3,1,1) |
| 28.57 | 3.1246 | 3.5 | (3,0,1) |
| 31.03 | 2.8825 | 6.2 | (2,0,2) |
| 32.55 | 2.7512 | 1.5 | (2,2,1) |
| 34.43 | 2.6049 | 1.5 | (2,2,3) |
| 34.58 | 2.5940 | 1.1 | (2,1,3) |
| 35.98 | 2.4961 | 3.4 | (1,2,0) |
| 36.53 | 2.4596 | 2.5 | (4,1,1) |
| 37.89 | 2.3748 | 1.1 | (3,2,1) |
| 38.02 | 2.3664 | 3.1 | (3,1,-1) |
| 39.38 | 2.2880 | 6.2 | (1,2,4) |
| 39.68 | 2.2714 | 3.9 | (3,1,3) |
| 39.78 | 2.2661 | 1.5 | (1,3,3) |
Energy Properties
Formation Energy/atom
-0.36156
eV/atom
Energy/atom
-5.62102
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.6210
eV/atom
Volume/atom
9.75
ų
c/a Ratio
0.8917
Electronic Properties
Metallic
Non-metal
Band Gap
5.644
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
11.036
GPa
GVRH
6.038
GPa
Young's Modulus E
15.320
GPa
Poisson Ratio ν
0.269
Pugh Ratio K/G
1.828
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.342
Lame λ
7.011
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.462
Element Family
Metalloid-Nonmetal
Solute Fraction
0.538
Interstitial Fraction
0.462
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3420
Homogeneous Poisson ν
0.2690
Debye Temperature
351.1
K
Sound Velocity
2,464.5
m/s
Homogeneity
0.2690
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978278
Reference Citation
The crystal structure and related material properties of Na(BH)6 were obtained from the Materials Project database (MP-ID: mp-978278, 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_Na(BH)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.51643196
_cell_length_b 6.99130164
_cell_length_c 9.37723608
_cell_angle_alpha 47.31264112
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(BH)6
_chemical_formula_sum 'Na4 B24 H24'
_cell_volume 506.78829709
_cell_formula_units_Z 4
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
Na Na0 1 0.19081445 0.88807343 0.48454352 1.0
Na Na1 1 0.69081445 0.11192657 0.01545648 1.0
Na Na2 1 0.80918555 0.11192657 0.51545648 1.0
Na Na3 1 0.30918555 0.88807343 0.98454352 1.0
B B4 1 0.34739318 0.58984860 0.42646794 1.0
B B5 1 0.84739318 0.41015140 0.07353206 1.0
B B6 1 0.65260682 0.41015140 0.57353206 1.0
B B7 1 0.15260682 0.58984860 0.92646794 1.0
B B8 1 0.52293904 0.20534785 0.72272400 1.0
B B9 1 0.02293904 0.79465215 0.77727600 1.0
B B10 1 0.47706096 0.79465215 0.27727600 1.0
B B11 1 0.97706096 0.20534785 0.22272400 1.0
B B12 1 0.39718361 0.26305787 0.57093096 1.0
B B13 1 0.89718361 0.73694213 0.92906904 1.0
B B14 1 0.60281639 0.73694213 0.42906904 1.0
B B15 1 0.10281639 0.26305787 0.07093096 1.0
B B16 1 0.44219804 0.73533540 0.48867229 1.0
B B17 1 0.94219804 0.26466460 0.01132771 1.0
B B18 1 0.55780196 0.26466460 0.51132771 1.0
B B19 1 0.05780196 0.73533540 0.98867229 1.0
B B20 1 0.39287815 0.40625464 0.67123266 1.0
B B21 1 0.89287815 0.59374536 0.82876734 1.0
B B22 1 0.60712185 0.59374536 0.32876734 1.0
B B23 1 0.10712185 0.40625464 0.17123266 1.0
B B24 1 0.54984839 0.49710985 0.67299698 1.0
B B25 1 0.04984839 0.50289015 0.82700302 1.0
B B26 1 0.45015161 0.50289015 0.32700302 1.0
B B27 1 0.95015161 0.49710985 0.17299698 1.0
H H28 1 0.31708384 0.34222661 0.79215361 1.0
H H29 1 0.81708384 0.65777339 0.70784639 1.0
H H30 1 0.68291616 0.65777339 0.20784639 1.0
H H31 1 0.18291616 0.34222661 0.29215361 1.0
H H32 1 0.58304459 0.49961105 0.79394029 1.0
H H33 1 0.08304459 0.50038895 0.70605971 1.0
H H34 1 0.41695541 0.50038895 0.20605971 1.0
H H35 1 0.91695541 0.49961105 0.29394029 1.0
H H36 1 0.40473395 0.90479649 0.47947844 1.0
H H37 1 0.90473395 0.09520351 0.02052156 1.0
H H38 1 0.59526605 0.09520351 0.52052156 1.0
H H39 1 0.09526605 0.90479649 0.97947844 1.0
H H40 1 0.32440341 0.09492486 0.62259475 1.0
H H41 1 0.82440341 0.90507514 0.87740525 1.0
H H42 1 0.67559659 0.90507514 0.37740525 1.0
H H43 1 0.17559659 0.09492486 0.12259475 1.0
H H44 1 0.23901936 0.65150760 0.37422471 1.0
H H45 1 0.73901936 0.34849240 0.12577529 1.0
H H46 1 0.76098064 0.34849240 0.62577529 1.0
H H47 1 0.26098064 0.65150760 0.87422471 1.0
H H48 1 0.53979662 0.99328241 0.87990640 1.0
H H49 1 0.03979662 0.00671759 0.62009360 1.0
H H50 1 0.46020338 0.00671759 0.12009360 1.0
H H51 1 0.96020338 0.99328241 0.37990640 1.0
