LiAlB4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-995282 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

LiAlB4

MP-ID

mp-995282

Elements

Sites

Density

2.3078

g/cm³

Volume

222.10

Å³

Cell a

3.3215

Cell b

5.9003

Cell c

11.3328

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
15.64	5.6664	37.6	(0,0,2)
16.94	5.2335	92.7	(0,1,1)
21.75	4.0869	100.0	(0,1,2)
28.05	3.1814	3.7	(0,1,3)
30.30	2.9501	1.0	(0,2,0)
31.21	2.8655	4.4	(1,0,2)
31.33	2.8550	5.6	(0,2,1)
31.58	2.8332	6.3	(0,0,4)
31.91	2.8044	16.9	(1,1,1)
34.27	2.6167	1.1	(0,2,2)
34.81	2.5776	19.8	(1,1,2)
35.14	2.5540	6.1	(0,1,4)
38.73	2.3251	19.9	(0,2,3)
39.21	2.2975	3.1	(1,1,3)
40.91	2.2057	2.5	(1,2,0)
41.72	2.1651	62.8	(1,2,1)
41.91	2.1555	40.7	(1,0,4)
42.74	2.1158	7.5	(0,1,5)
44.33	2.0435	1.1	(0,2,4)
44.76	2.0247	39.3	(1,1,4)
46.89	1.9378	4.1	(0,3,1)
47.75	1.9048	62.7	(1,2,3)
48.18	1.8888	1.8	(0,0,6)
50.80	1.7974	2.0	(0,2,5)

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Energy Properties

Formation Energy/atom

-0.08613

eV/atom

Energy/atom

-6.50350

eV/atom

Energy above Hull

0.1332

eV/atom

Uncorrected Energy

-5.4464

eV/atom

Volume/atom

9.25

Å³

c/a Ratio

3.4120

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.4956

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.944%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3955

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.157

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.537

Family

Interstitial Alloy

Matrix Element

B · 0.667

Related Tasks

Related computation task IDs (2)

aaaceqpn aaaefuxr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-995282

Reference Citation

The crystal structure and related material properties of LiAlB4 were obtained from the Materials Project database (MP-ID: mp-995282, 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_LiAlB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32147800
_cell_length_b   5.90027500
_cell_length_c   11.33280100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlB4
_chemical_formula_sum   'Li4 Al4 B16'
_cell_volume   222.09608173
_cell_formula_units_Z   4
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  0.00000000  0.37266000  0.14980400  1.0
  Li  Li1  1  0.00000000  0.62734000  0.85019600  1.0
  Li  Li2  1  0.00000000  0.12734000  0.64980400  1.0
  Li  Li3  1  0.00000000  0.87266000  0.35019600  1.0
  Al  Al4  1  0.00000000  0.85678300  0.09257300  1.0
  Al  Al5  1  0.00000000  0.14321700  0.90742700  1.0
  Al  Al6  1  0.00000000  0.64321700  0.59257300  1.0
  Al  Al7  1  0.00000000  0.35678300  0.40742700  1.0
  B  B8  1  0.50000000  0.01910700  0.19694800  1.0
  B  B9  1  0.50000000  0.98089300  0.80305200  1.0
  B  B10  1  0.50000000  0.48089300  0.69694800  1.0
  B  B11  1  0.50000000  0.51910700  0.30305200  1.0
  B  B12  1  0.50000000  0.11642600  0.04998600  1.0
  B  B13  1  0.50000000  0.88357400  0.95001400  1.0
  B  B14  1  0.50000000  0.38357400  0.54998600  1.0
  B  B15  1  0.50000000  0.61642600  0.45001400  1.0
  B  B16  1  0.50000000  0.63192000  0.02861800  1.0
  B  B17  1  0.50000000  0.36808000  0.97138200  1.0
  B  B18  1  0.50000000  0.86808000  0.52861800  1.0
  B  B19  1  0.50000000  0.13192000  0.47138200  1.0
  B  B20  1  0.50000000  0.69796400  0.18671400  1.0
  B  B21  1  0.50000000  0.30203600  0.81328600  1.0
  B  B22  1  0.50000000  0.80203600  0.68671400  1.0
  B  B23  1  0.50000000  0.19796400  0.31328600  1.0

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