LaB2IrRu

High-Entropy Materials HEA

MP-ID: mp-3248860 · Space group: Fdd2 (#43)

Materials Project API

Basic Information

Formula

LaB2IrRu

MP-ID

mp-3248860

Elements

Sites

Density

9.8724

g/cm³

Volume

152.66

Å³

Cell a

6.9692

Cell b

6.0979

Cell c

5.6059

α Angle

72.95

β Angle

56.78

γ Angle

50.27

Space Group

Fdd2

Point Group

mm2

Crystal System

Orthorhombic

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
19.00	4.6711	14.4	(1,0,0)
19.00	4.6711	4.8	(0,1,0)
25.75	3.4600	9.9	(2,1,1)
25.75	3.4600	9.9	(0,1,-1)
30.91	2.8933	77.2	(2,1,0)
30.91	2.8933	25.7	(1,2,0)
33.11	2.7056	7.1	(1,0,-1)
33.11	2.7056	7.1	(1,2,1)
33.44	2.6796	2.5	(2,0,1)
34.33	2.6126	100.0	(1,1,2)
34.41	2.6060	4.9	(2,2,0)
38.93	2.3133	36.4	(2,0,2)
41.67	2.1673	12.8	(3,1,1)
41.67	2.1673	25.6	(3,2,2)
41.67	2.1673	12.8	(0,2,-1)
44.90	2.0186	1.6	(1,-1,-1)
46.92	1.9363	9.6	(3,2,0)
46.92	1.9363	4.8	(3,3,1)
46.92	1.9363	4.8	(2,3,0)
49.40	1.8450	5.1	(3,1,0)
49.40	1.8450	2.5	(3,3,2)
49.40	1.8450	2.5	(1,3,0)
51.63	1.7704	12.3	(2,0,-1)
51.63	1.7704	6.2	(2,3,2)

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Energy Properties

Formation Energy/atom

-0.77547

eV/atom

Energy/atom

-25.21975

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.2198

eV/atom

Volume/atom

15.27

Å³

c/a Ratio

0.8044

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.9033

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.967%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4142

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.555

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248860

Reference Citation

The crystal structure and related material properties of LaB2IrRu were obtained from the Materials Project database (MP-ID: mp-3248860, 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_LaB2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96916456
_cell_length_b   6.09792444
_cell_length_c   5.60587349
_cell_angle_alpha   72.95416692
_cell_angle_beta   56.77748725
_cell_angle_gamma   50.26832971
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaB2IrRu
_chemical_formula_sum   'La2 B4 Ir2 Ru2'
_cell_volume   152.66319813
_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
  La  La0  1  0.74657174  0.74657174  0.75342826  1.0
  La  La1  1  0.49657174  0.49657174  0.50342826  1.0
  B  B2  1  0.07552012  0.42696853  0.07074484  1.0
  B  B3  1  0.82323349  0.17925516  0.82303147  1.0
  B  B4  1  0.42696853  0.07552012  0.42676651  1.0
  B  B5  1  0.17925516  0.82323349  0.17447988  1.0
  Ir  Ir6  1  0.86633012  0.86633012  0.13366988  1.0
  Ir  Ir7  1  0.11633012  0.11633012  0.38366988  1.0
  Ru  Ru8  1  0.38460849  0.38460849  0.11539151  1.0
  Ru  Ru9  1  0.13460849  0.13460849  0.86539151  1.0

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