LaAl2BRu2

High-Entropy Materials HEA

MP-ID: mp-1018738 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

LaAl2BRu2

MP-ID

mp-1018738

Elements

Sites

Density

6.6328

g/cm³

Volume

101.60

Å³

Cell a

4.2294

Cell b

4.2294

Cell c

5.6799

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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	5.6799	10.0	(0,0,1)
21.01	4.2294	12.0	(1,0,0)
26.27	3.3922	27.2	(1,0,1)
31.50	2.8400	23.7	(0,0,2)
33.88	2.6462	100.0	(1,1,1)
38.17	2.3577	25.0	(1,0,2)
42.76	2.1147	37.5	(2,0,0)
43.97	2.0594	5.6	(1,1,2)
45.79	1.9818	2.1	(2,0,1)
48.11	1.8914	2.7	(2,1,0)
50.88	1.7945	9.2	(2,1,1)
52.99	1.7281	4.4	(1,0,3)
54.07	1.6961	20.1	(2,0,2)
57.62	1.5997	20.8	(1,1,3)
58.64	1.5742	13.9	(2,1,2)
62.07	1.4953	12.2	(2,2,0)
65.76	1.4200	5.1	(0,0,4)
68.59	1.3683	1.9	(3,0,1)
70.36	1.3381	3.8	(2,1,3)
71.28	1.3231	8.6	(2,2,2)
72.62	1.3018	21.3	(3,1,1)
75.25	1.2628	3.3	(3,0,2)
79.16	1.2100	1.9	(3,1,2)
81.68	1.1789	11.0	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.64226

eV/atom

Energy/atom

-6.91815

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.9182

eV/atom

Volume/atom

16.93

Å³

c/a Ratio

1.3430

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.7478

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.877%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3957

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.172

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmsaj aaadsqej aaaeungs aaafakdq aaafbyer

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018738

Reference Citation

The crystal structure and related material properties of LaAl2BRu2 were obtained from the Materials Project database (MP-ID: mp-1018738, 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_LaAl2BRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22934600
_cell_length_b   4.22934600
_cell_length_c   5.67991800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl2BRu2
_chemical_formula_sum   'La1 Al2 B1 Ru2'
_cell_volume   101.59878113
_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
  La  La0  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al1  1  0.50000000  0.50000000  0.74577000  1.0
  Al  Al2  1  0.50000000  0.50000000  0.25423000  1.0
  B  B3  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru4  1  0.50000000  0.00000000  0.00000000  1.0
  Ru  Ru5  1  0.00000000  0.50000000  0.00000000  1.0

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