Li5B4

Traditional Materials TRA

MP-ID: mp-632822 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li5B4

MP-ID

mp-632822

Elements

Sites

Density

1.4942

g/cm³

Volume

86.63

Å³

Cell a

4.7791

Cell b

4.7791

Cell c

3.8183

α Angle

85.57

β Angle

85.57

γ Angle

91.83

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

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
18.64	4.7614	100.0	(1,0,0)
23.44	3.7947	20.4	(0,0,1)
25.96	3.4329	4.6	(1,-1,0)
26.98	3.3044	36.1	(1,1,0)
28.89	3.0905	6.7	(1,0,1)
31.30	2.8582	3.5	(1,0,-1)
33.94	2.6415	12.9	(1,1,1)
37.79	2.3807	4.3	(2,0,0)
38.04	2.3654	1.9	(1,1,-1)
43.13	2.0976	16.7	(2,1,0)
43.22	2.0935	41.5	(2,0,1)
46.63	1.9478	53.5	(2,0,-1)
47.24	1.9239	16.4	(2,1,1)
47.64	1.9090	1.5	(2,-1,1)
47.95	1.8974	9.7	(0,0,2)
49.25	1.8502	1.5	(2,-1,-1)
50.32	1.8131	11.6	(1,0,2)
51.99	1.7588	2.8	(2,1,-1)
52.91	1.7305	1.4	(1,1,2)
53.38	1.7164	23.9	(2,-2,0)
53.39	1.7160	5.1	(1,0,-2)
55.32	1.6606	8.2	(1,-1,2)
55.63	1.6522	18.7	(2,2,0)
58.74	1.5718	1.8	(1,1,-2)

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Energy Properties

Formation Energy/atom

0.14717

eV/atom

Energy/atom

-4.44382

eV/atom

Energy above Hull

0.3469

eV/atom

Uncorrected Energy

-3.8296

eV/atom

Volume/atom

9.63

Å³

c/a Ratio

0.7990

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.556

Element Family

N/A

Solute Fraction

0.444

Interstitial Fraction

0.444

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.446

Family

Binary Alloy

Matrix Element

Li · 0.556

Related Tasks

Related computation task IDs (2)

aaacesyq aaadyirb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-632822

Reference Citation

The crystal structure and related material properties of Li5B4 were obtained from the Materials Project database (MP-ID: mp-632822, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li5B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77913107
_cell_length_b   4.77913107
_cell_length_c   3.81832083
_cell_angle_alpha   85.57075287
_cell_angle_beta   85.57075287
_cell_angle_gamma   91.82909386
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5B4
_chemical_formula_sum   'Li5 B4'
_cell_volume   86.62769118
_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
  Li  Li0  1  0.57040800  0.57040800  0.71126300  1.0
  Li  Li1  1  0.38836100  0.87912900  0.23858000  1.0
  Li  Li2  1  0.87912900  0.38836100  0.23858000  1.0
  Li  Li3  1  0.37374400  0.37374400  0.23704800  1.0
  Li  Li4  1  0.16534800  0.16534800  0.75903700  1.0
  B  B5  1  0.84928500  0.84928500  0.97043700  1.0
  B  B6  1  0.65735700  0.07805700  0.72300900  1.0
  B  B7  1  0.07805700  0.65735700  0.72300900  1.0
  B  B8  1  0.88831000  0.88831000  0.47403600  1.0

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