Li3Be

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-975794 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Li3Be

MP-ID

mp-975794

Elements

Sites

Density

0.8481

g/cm³

Volume

58.42

Å³

Cell a

4.8145

Cell b

4.8145

Cell c

4.8145

α Angle

133.11

β Angle

133.11

γ Angle

68.48

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 9)

2θ	d (Å)	I	hkl
25.81	3.4521	1.9	(1,0,-1)
40.27	2.2395	100.0	(2,0,-1)
45.59	1.9900	17.4	(2,2,-2)
47.46	1.9156	30.9	(1,-1,1)
67.92	1.3801	21.0	(3,1,-3)
69.38	1.3545	9.8	(2,-2,0)
80.64	1.1915	12.4	(3,3,-4)
83.39	1.1590	22.4	(3,-1,-2)
87.02	1.1197	10.0	(4,0,-2)

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Energy Properties

Formation Energy/atom

0.24168

eV/atom

Energy/atom

-2.12487

eV/atom

Energy above Hull

0.2417

eV/atom

Uncorrected Energy

-2.1249

eV/atom

Volume/atom

14.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0048

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

K_VRH

26.474

GPa

G_VRH

14.376

GPa

Young's Modulus E

36.518

GPa

Poisson Ratio ν

0.270

Pugh Ratio K/G

1.842

Vickers Hardness Est.

1.656

GPa

Ductility

Brittle

Anisotropy

5.245

Lame λ

16.890

GPa

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

Score

0.560

Family

Binary Alloy

Matrix Element

Li · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.2450

Homogeneous Poisson ν

0.2700

Debye Temperature

557.9

Sound Velocity

4,581.8

m/s

Homogeneity

0.2700

Related Tasks

Related computation task IDs (2)

aaacdnou aaadxmez

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975794

Reference Citation

The crystal structure and related material properties of Li3Be were obtained from the Materials Project database (MP-ID: mp-975794, 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_Li3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81445285
_cell_length_b   4.81445285
_cell_length_c   4.81445285
_cell_angle_alpha   133.10887082
_cell_angle_beta   133.10887082
_cell_angle_gamma   68.48322451
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Be
_chemical_formula_sum   'Li3 Be1'
_cell_volume   58.41617357
_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  0.75000000  0.25000000  0.50000000  1.0
  Li  Li1  1  0.25000000  0.75000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.00000000  1.0
  Be  Be3  1  0.00000000  0.00000000  0.00000000  1.0

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