LiB9

传统材料 TRA

MP-ID: mp-1105976 · Space group: P6_3cm (#185)

Materials Project API

Basic Information

Formula

LiB9

MP-ID

mp-1105976

Elements

Sites

Density

2.4190

g/cm³

Volume

143.11

Å³

Cell a

5.0119

Cell b

5.7422

Cell c

5.7422

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P6_3cm

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.84	4.9729	100.0	(0,1,-1,0)
31.15	2.8711	1.2	(0,1,-1,1)
35.83	2.5060	41.6	(2,0,-2,0)
36.05	2.4913	40.8	(1,1,-2,1)
36.12	2.4864	3.1	(0,2,-2,0)
40.30	2.2379	17.3	(2,1,-3,0)
48.20	1.8880	16.0	(2,1,-3,1)
48.43	1.8796	22.6	(0,2,-2,1)
51.80	1.7650	2.2	(2,2,-4,0)
51.96	1.7599	8.1	(1,2,-3,1)
55.43	1.6576	1.4	(0,0,0,3)
61.69	1.5036	12.9	(2,2,-4,1)
64.54	1.4440	20.1	(3,1,-4,1)
64.96	1.4355	4.3	(0,2,-2,2)
67.78	1.3825	6.8	(2,3,-5,0)
67.78	1.3825	3.4	(2,3,-5,-3)
67.92	1.3800	32.9	(1,2,-3,2)
70.86	1.3298	16.2	(1,1,-2,3)
75.94	1.2530	2.0	(4,0,-4,0)
76.25	1.2487	8.5	(3,1,-4,2)
76.47	1.2456	4.6	(2,2,-4,2)
78.77	1.2150	2.8	(4,1,-5,0)
79.29	1.2083	3.0	(2,3,-5,1)
85.02	1.1409	3.8	(0,2,-2,3)

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Energy Properties

Formation Energy/atom

0.01668

eV/atom

Energy/atom

-6.83371

eV/atom

Energy above Hull

0.1309

eV/atom

Uncorrected Energy

-6.1663

eV/atom

Volume/atom

7.16

Å³

c/a Ratio

1.1457

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.900

Element Family

N/A

Solute Fraction

0.100

Interstitial Fraction

0.900

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.601

Family

Binary Alloy

Matrix Element

B · 0.900

Related Tasks

Related computation task IDs (1)

aaaefsmg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105976

Reference Citation

The crystal structure and related material properties of LiB9 were obtained from the Materials Project database (MP-ID: mp-1105976, 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_LiB9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01192300
_cell_length_b   5.74214797
_cell_length_c   5.74214797
_cell_angle_alpha   119.99999960
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiB9
_chemical_formula_sum   'Li2 B18'
_cell_volume   143.11454766
_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
  Li  Li0  1  0.58415500  0.00000000  0.00000000  1.0
  Li  Li1  1  0.08415500  0.00000000  0.00000000  1.0
  B  B2  1  0.31250600  0.37152500  0.00000000  1.0
  B  B3  1  0.31250600  0.62847500  0.62847500  1.0
  B  B4  1  0.31250600  0.00000000  0.37152500  1.0
  B  B5  1  0.81250600  0.62847500  0.00000000  1.0
  B  B6  1  0.81250600  0.37152500  0.37152500  1.0
  B  B7  1  0.81250600  0.00000000  0.62847500  1.0
  B  B8  1  0.47255500  0.52645300  0.83082200  1.0
  B  B9  1  0.47255500  0.30437000  0.47354700  1.0
  B  B10  1  0.47255500  0.16917800  0.69563000  1.0
  B  B11  1  0.47255500  0.69563000  0.16917800  1.0
  B  B12  1  0.47255500  0.83082200  0.52645300  1.0
  B  B13  1  0.47255500  0.47354700  0.30437000  1.0
  B  B14  1  0.97255500  0.47354700  0.16917800  1.0
  B  B15  1  0.97255500  0.69563000  0.52645300  1.0
  B  B16  1  0.97255500  0.83082200  0.30437000  1.0
  B  B17  1  0.97255500  0.30437000  0.83082200  1.0
  B  B18  1  0.97255500  0.16917800  0.47354700  1.0
  B  B19  1  0.97255500  0.52645300  0.69563000  1.0

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