LiB

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1001835 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LiB

MP-ID

mp-1001835

Elements

Sites

Density

1.3678

g/cm³

Volume

43.10

Å³

Cell a

4.0097

Cell b

4.0097

Cell c

3.0954

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
25.65	3.4727	100.0	(0,1,-1,0)
25.65	3.4727	100.0	(1,0,-1,0)
25.65	3.4724	100.0	(1,-1,0,0)
38.98	2.3107	29.3	(0,1,-1,1)
38.98	2.3107	29.3	(1,0,-1,1)
38.98	2.3106	29.3	(1,-1,0,1)
45.23	2.0050	74.1	(1,1,-2,0)
45.23	2.0049	74.1	(1,-2,1,0)
45.23	2.0049	74.1	(2,-1,-1,0)
52.72	1.7363	5.4	(0,2,-2,0)
52.72	1.7363	5.4	(2,0,-2,0)
52.72	1.7362	5.4	(2,-2,0,0)
59.75	1.5477	29.3	(0,0,0,2)
61.20	1.5144	7.9	(0,2,-2,1)
61.20	1.5144	7.9	(2,0,-2,1)
61.21	1.5143	7.9	(2,-2,0,1)
66.10	1.4137	4.9	(0,1,-1,2)
66.10	1.4137	4.9	(1,0,-1,2)
66.10	1.4136	4.9	(1,-1,0,2)
71.94	1.3126	2.0	(1,2,-3,0)
71.94	1.3126	2.0	(2,1,-3,0)
71.94	1.3125	2.0	(1,-3,2,0)
71.94	1.3125	2.0	(3,-1,-2,0)
71.94	1.3125	2.0	(2,-3,1,0)

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Energy Properties

Formation Energy/atom

-0.22469

eV/atom

Energy/atom

-5.09122

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.0912

eV/atom

Volume/atom

10.78

Å³

c/a Ratio

0.7720

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

70.778

GPa

G_VRH

45.849

GPa

Young's Modulus E

113.121

GPa

Poisson Ratio ν

0.234

Pugh Ratio K/G

1.544

Vickers Hardness Est.

8.279

GPa

Ductility

Ductile

Anisotropy

9.799

Lame λ

40.212

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.500

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

9.7990

Homogeneous Poisson ν

0.2340

Debye Temperature

864.5

Sound Velocity

6,415.4

m/s

Homogeneity

0.2340

Related Tasks

Related computation task IDs (5)

aaacitsg aaadrzds aaaehekx aaaeunzs aaafscno

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1001835

Reference Citation

The crystal structure and related material properties of LiB were obtained from the Materials Project database (MP-ID: mp-1001835, 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_LiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00969883
_cell_length_b   4.00970882
_cell_length_c   3.09538022
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99527813
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiB
_chemical_formula_sum   'Li2 B2'
_cell_volume   43.10125210
_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  0.33333436  0.66667237  0.25000000  1.0
  Li  Li1  1  0.66666564  0.33332763  0.75000000  1.0
  B  B2  1  0.99999519  0.00001213  0.25000000  1.0
  B  B3  1  0.00000481  0.99998787  0.75000000  1.0

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