LiBeB

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018783 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

LiBeB

MP-ID

mp-1018783

Elements

Sites

Density

1.4087

g/cm³

Volume

63.10

Å³

Cell a

3.7038

Cell b

2.9987

Cell c

5.7452

α Angle

90.00

β Angle

98.57

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
15.60	5.6811	100.0	(0,0,1)
24.30	3.6625	2.6	(1,0,0)
26.93	3.3111	3.5	(1,0,-1)
31.49	2.8406	4.2	(0,0,2)
38.81	2.3202	2.3	(1,1,0)
40.59	2.2226	3.5	(1,1,-1)
43.11	2.0983	5.2	(1,0,2)
43.90	2.0622	12.0	(0,1,2)
48.04	1.8937	2.1	(0,0,3)
48.25	1.8863	2.7	(1,1,-2)
50.00	1.8241	1.7	(2,0,-1)
53.28	1.7192	1.1	(1,1,2)
55.51	1.6555	1.4	(2,0,-2)
57.56	1.6012	2.1	(0,1,3)
58.07	1.5884	1.2	(1,0,3)
59.11	1.5629	3.2	(2,1,0)
59.30	1.5584	2.2	(2,1,-1)
61.88	1.4993	4.1	(0,2,0)
63.74	1.4602	5.4	(2,1,1)
64.25	1.4497	1.6	(0,2,1)
64.27	1.4493	4.5	(2,1,-2)
67.03	1.3962	1.5	(1,0,-4)
75.05	1.2657	1.4	(1,1,-4)
78.39	1.2199	1.7	(1,2,2)

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Energy Properties

Formation Energy/atom

-0.12269

eV/atom

Energy/atom

-4.23194

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.8336

eV/atom

Volume/atom

10.52

Å³

c/a Ratio

1.5512

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

69.944

GPa

G_VRH

802.383

GPa

Young's Modulus E

499.002

GPa

Poisson Ratio ν

-0.689

Pugh Ratio K/G

0.087

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.515

Lame λ

-464.978

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3774

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.750%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4337

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.197

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Li-rich Multi-Component

Matrix Element

Li · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-4.5150

Homogeneous Poisson ν

-0.6890

Debye Temperature

3,405.0

Sound Velocity

25,062.2

m/s

Homogeneity

-0.6890

Related Tasks

Related computation task IDs (2)

aaacgaac aaaemath

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018783

Reference Citation

The crystal structure and related material properties of LiBeB were obtained from the Materials Project database (MP-ID: mp-1018783, 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_LiBeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70384387
_cell_length_b   2.99866847
_cell_length_c   5.74522609
_cell_angle_alpha   90.00000000
_cell_angle_beta   98.56630942
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeB
_chemical_formula_sum   'Li2 Be2 B2'
_cell_volume   63.09807242
_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  0.22002543  0.25000000  0.33549533  1.0
  Li  Li1  1  0.77997457  0.75000000  0.66450467  1.0
  Be  Be2  1  0.35212102  0.25000000  0.88900660  1.0
  Be  Be3  1  0.64787898  0.75000000  0.11099340  1.0
  B  B4  1  0.88241580  0.25000000  0.97333047  1.0
  B  B5  1  0.11758420  0.75000000  0.02666953  1.0

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