Li(BH)5

Elasticity Data ELA

MP-ID: mp-941221 · Space group: P6_422 (#181)

Materials Project API

Basic Information

Formula

Li(BH)5

MP-ID

mp-941221

Elements

Sites

Density

1.0093

g/cm³

Volume

651.87

Å³

Cell a

7.0878

Cell b

7.0878

Cell c

14.9832

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_422

Point Group

622

Crystal System

Hexagonal

Bravais Lattice

Hexagonal P

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 20)

2θ	d (Å)	I	hkl
14.43	6.1383	42.8	(1,0,-1,0)
15.60	5.6801	100.0	(1,0,-1,1)
17.76	4.9944	26.6	(0,0,0,3)
18.69	4.7480	5.5	(1,-1,0,2)
18.69	4.7480	11.1	(1,0,-1,2)
22.96	3.8740	3.0	(1,0,-1,3)
25.83	3.4488	1.6	(2,-1,-1,1)
27.90	3.1975	2.5	(1,0,-1,4)
30.94	2.8902	1.0	(2,-1,-1,3)
33.27	2.6929	1.0	(1,0,-1,5)
34.29	2.6149	2.5	(2,0,-2,3)
40.71	2.2162	3.1	(3,-1,-2,2)
44.38	2.0413	1.5	(2,-1,-1,6)
44.70	2.0273	3.4	(3,0,-3,1)
46.91	1.9370	3.4	(2,0,-2,6)
49.77	1.8322	2.4	(2,-1,-1,7)
55.34	1.6601	1.2	(4,-1,-3,2)
58.30	1.5827	1.1	(3,0,-3,6)
69.49	1.3526	2.1	(3,-1,-2,9)
73.15	1.2938	1.0	(5,-1,-4,3)

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Energy Properties

Formation Energy/atom

-0.34604

eV/atom

Energy/atom

-5.09892

eV/atom

Energy above Hull

0.0552

eV/atom

Uncorrected Energy

-5.0176

eV/atom

Volume/atom

9.88

Å³

c/a Ratio

2.1139

Electronic Properties

Metallic

Non-metal

Band Gap

4.995

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

16.486

GPa

G_VRH

10.386

GPa

Young's Modulus E

25.750

GPa

Poisson Ratio ν

0.240

Pugh Ratio K/G

1.587

Vickers Hardness Est.

1.580

GPa

Ductility

Ductile

Anisotropy

0.159

Lame λ

9.562

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.455

Element Family

Metalloid-Nonmetal

Solute Fraction

0.545

Interstitial Fraction

0.455

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1590

Homogeneous Poisson ν

0.2400

Debye Temperature

506.7

Sound Velocity

3,557.1

m/s

Homogeneity

0.2400

Related Tasks

Related computation task IDs (2)

aaacbpeq aaaedjgc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-941221

Reference Citation

The crystal structure and related material properties of Li(BH)5 were obtained from the Materials Project database (MP-ID: mp-941221, 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

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Raw CIF Data

# generated using pymatgen
data_Li(BH)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08784267
_cell_length_b   7.08784267
_cell_length_c   14.98321400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000622
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(BH)5
_chemical_formula_sum   'Li6 B30 H30'
_cell_volume   651.87409715
_cell_formula_units_Z   6
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
  Li  Li0  1  0.50000000  0.00000000  0.24086100  1.0
  Li  Li1  1  0.00000000  0.50000000  0.57419400  1.0
  Li  Li2  1  0.50000000  0.50000000  0.90752800  1.0
  Li  Li3  1  0.00000000  0.50000000  0.09247200  1.0
  Li  Li4  1  0.50000000  0.00000000  0.75913900  1.0
  Li  Li5  1  0.50000000  0.50000000  0.42580600  1.0
  B  B6  1  0.69756800  0.34878400  0.33333300  1.0
  B  B7  1  0.65121600  0.34878400  0.66666700  1.0
  B  B8  1  0.65121600  0.30243200  0.00000000  1.0
  B  B9  1  0.30243200  0.65121600  0.33333300  1.0
  B  B10  1  0.34878400  0.65121600  0.66666700  1.0
  B  B11  1  0.34878400  0.69756800  0.00000000  1.0
  B  B12  1  0.87611600  0.26980100  0.30047500  1.0
  B  B13  1  0.73019900  0.60631500  0.63380900  1.0
  B  B14  1  0.39368500  0.12388400  0.96714200  1.0
  B  B15  1  0.12388400  0.73019900  0.30047500  1.0
  B  B16  1  0.26980100  0.39368500  0.63380900  1.0
  B  B17  1  0.60631500  0.87611600  0.96714200  1.0
  B  B18  1  0.26980100  0.87611600  0.03285800  1.0
  B  B19  1  0.60631500  0.73019900  0.69952500  1.0
  B  B20  1  0.12388400  0.39368500  0.36619100  1.0
  B  B21  1  0.73019900  0.12388400  0.03285800  1.0
  B  B22  1  0.39368500  0.26980100  0.69952500  1.0
  B  B23  1  0.87611600  0.60631500  0.36619100  1.0
  B  B24  1  0.87942300  0.50971300  0.25334900  1.0
  B  B25  1  0.49028700  0.36971000  0.58668200  1.0
  B  B26  1  0.63029000  0.12057700  0.92001500  1.0
  B  B27  1  0.12057700  0.49028700  0.25334900  1.0
  B  B28  1  0.50971300  0.63029000  0.58668200  1.0
  B  B29  1  0.36971000  0.87942300  0.92001500  1.0
  B  B30  1  0.50971300  0.87942300  0.07998500  1.0
  B  B31  1  0.36971000  0.49028700  0.74665100  1.0
  B  B32  1  0.12057700  0.63029000  0.41331800  1.0
  B  B33  1  0.49028700  0.12057700  0.07998500  1.0
  B  B34  1  0.63029000  0.50971300  0.74665100  1.0
  B  B35  1  0.87942300  0.36971000  0.41331800  1.0
  H  H36  1  0.50096100  0.25048100  0.33333300  1.0
  H  H37  1  0.74951900  0.25048100  0.66666700  1.0
  H  H38  1  0.74951900  0.49903900  0.00000000  1.0
  H  H39  1  0.49903900  0.74951900  0.33333300  1.0
  H  H40  1  0.25048100  0.74951900  0.66666700  1.0
  H  H41  1  0.25048100  0.50096100  0.00000000  1.0
  H  H42  1  0.81837800  0.09086200  0.27090200  1.0
  H  H43  1  0.90913800  0.72751600  0.60423600  1.0
  H  H44  1  0.27248400  0.18162200  0.93756900  1.0
  H  H45  1  0.18162200  0.90913800  0.27090200  1.0
  H  H46  1  0.09086200  0.27248400  0.60423600  1.0
  H  H47  1  0.72751600  0.81837800  0.93756900  1.0
  H  H48  1  0.09086200  0.81837800  0.06243100  1.0
  H  H49  1  0.72751600  0.90913800  0.72909800  1.0
  H  H50  1  0.18162200  0.27248400  0.39576400  1.0
  H  H51  1  0.90913800  0.18162200  0.06243100  1.0
  H  H52  1  0.27248400  0.09086200  0.72909800  1.0
  H  H53  1  0.81837800  0.72751600  0.39576400  1.0
  H  H54  1  0.80764400  0.53744300  0.18496800  1.0
  H  H55  1  0.46255700  0.27020000  0.51830200  1.0
  H  H56  1  0.72980000  0.19235600  0.85163500  1.0
  H  H57  1  0.19235600  0.46255700  0.18496800  1.0
  H  H58  1  0.53744300  0.72980000  0.51830200  1.0
  H  H59  1  0.27020000  0.80764400  0.85163500  1.0
  H  H60  1  0.53744300  0.80764400  0.14836500  1.0
  H  H61  1  0.27020000  0.46255700  0.81503200  1.0
  H  H62  1  0.19235600  0.72980000  0.48169800  1.0
  H  H63  1  0.46255700  0.19235600  0.14836500  1.0
  H  H64  1  0.72980000  0.53744300  0.81503200  1.0
  H  H65  1  0.80764400  0.27020000  0.48169800  1.0

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