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NaBH4

Elasticity Data ELA

MP-ID: mp-976181 · Space group: F-43m (#216)

Basic Information

Formula
NaBH4
MP-ID
mp-976181
Elements
3
Sites
6
Density
1.1414
g/cm³
Volume
55.04
ų
Cell a
4.2697
Å
Cell b
4.2697
Å
Cell c
4.2697
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 10)
2θd (Å)Ihkl
25.55 3.4862 27.0 (1,1,1)
29.59 3.0191 100.0 (1,1,0)
42.34 2.1349 64.4 (2,1,1)
50.10 1.8206 25.9 (2,2,1)
52.50 1.7431 21.2 (2,2,2)
61.42 1.5096 7.5 (2,2,0)
67.63 1.3853 7.4 (3,2,2)
69.64 1.3502 23.4 (3,2,1)
77.43 1.2326 16.8 (3,3,2)
83.12 1.1621 5.3 (3,3,3)
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Energy Properties

Formation Energy/atom
-0.36874
eV/atom
Energy/atom
-4.49057
eV/atom
Energy above Hull
0.0170
eV/atom
Uncorrected Energy
-4.4906
eV/atom
Volume/atom
9.17
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
6.587
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
19.495
GPa
GVRH
11.449
GPa
Young's Modulus E
28.724
GPa
Poisson Ratio ν
0.254
Pugh Ratio K/G
1.703
Vickers Hardness Est.
1.466
GPa
Ductility
Ductile
Anisotropy
0.468
Lame λ
11.862
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.667
Element Family
Alkali-AlkEarth
Solute Fraction
0.333
Interstitial Fraction
0.167

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4680
Homogeneous Poisson ν
0.2540
Debye Temperature
519.3
K
Sound Velocity
3,517.9
m/s
Homogeneity
0.2540

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-976181
Reference Citation

The crystal structure and related material properties of NaBH4 were obtained from the Materials Project database (MP-ID: mp-976181, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26969287
_cell_length_b   4.26969287
_cell_length_c   4.26969287
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBH4
_chemical_formula_sum   'Na1 B1 H4'
_cell_volume   55.03955450
_cell_formula_units_Z   1
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  -0.00000000  -0.00000000  -0.00000000  1.0
  B  B1  1  0.50000100  0.50000100  0.50000100  1.0
  H  H2  1  0.38367029  0.38367029  0.38367029  1.0
  H  H3  1  0.38367029  0.38367029  0.84899113  1.0
  H  H4  1  0.84899113  0.38367029  0.38367029  1.0
  H  H5  1  0.38367029  0.84899113  0.38367029  1.0
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