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Li3Be

Traditional Materials TRA

MP-ID: mp-977119 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Li3Be
MP-ID
mp-977119
Elements
2
Sites
8
Density
0.8334
g/cm³
Volume
118.90
ų
Cell a
5.5063
Å
Cell b
5.5063
Å
Cell c
4.5282
Å
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
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 19)
2θd (Å)Ihkl
18.61 4.7686 2.4 (1,-1,0,0)
18.61 4.7686 4.9 (1,0,-1,0)
27.16 3.2836 1.0 (1,0,-1,1)
37.73 2.3843 12.1 (2,-2,0,0)
37.73 2.3843 24.3 (2,0,-2,0)
39.81 2.2641 41.9 (0,0,0,2)
42.87 2.1097 50.0 (2,-2,0,1)
42.87 2.1097 100.0 (2,0,-2,1)
56.01 1.6418 22.8 (2,0,-2,2)
68.12 1.3766 16.3 (4,-2,-2,0)
68.12 1.3766 8.2 (2,2,-4,0)
74.38 1.2753 28.5 (2,0,-2,3)
80.58 1.1921 1.2 (4,-4,0,0)
80.58 1.1921 2.4 (4,0,-4,0)
81.90 1.1762 18.5 (4,-2,-2,2)
81.90 1.1762 9.2 (2,2,-4,2)
83.93 1.1529 6.4 (4,-4,0,1)
83.93 1.1529 12.8 (4,0,-4,1)
85.84 1.1320 4.2 (0,0,0,4)
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Energy Properties

Formation Energy/atom
0.24519
eV/atom
Energy/atom
-2.12136
eV/atom
Energy above Hull
0.2452
eV/atom
Uncorrected Energy
-2.1214
eV/atom
Volume/atom
14.86
ų
c/a Ratio
0.8224

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0045
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.558
Family
Binary Alloy
Matrix Element
Li · 0.750

Related Tasks

Related computation task IDs (2)
aaacdpnl aaadysbj

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-977119
Reference Citation

The crystal structure and related material properties of Li3Be were obtained from the Materials Project database (MP-ID: mp-977119, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Li3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50627696
_cell_length_b   5.50627696
_cell_length_c   4.52814700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001149
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Be
_chemical_formula_sum   'Li6 Be2'
_cell_volume   118.89598859
_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  0.17390100  0.34780200  0.25000000  1.0
  Li  Li1  1  0.65219800  0.82609900  0.25000000  1.0
  Li  Li2  1  0.17390100  0.82609900  0.25000000  1.0
  Li  Li3  1  0.82609900  0.65219800  0.75000000  1.0
  Li  Li4  1  0.34780200  0.17390100  0.75000000  1.0
  Li  Li5  1  0.82609900  0.17390100  0.75000000  1.0
  Be  Be6  1  0.33333300  0.66666700  0.75000000  1.0
  Be  Be7  1  0.66666700  0.33333300  0.25000000  1.0
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