LaBeBIr2

High-Entropy Materials HEA

MP-ID: mp-3248925 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

LaBeBIr2

MP-ID

mp-3248925

Elements

Sites

Density

11.1103

g/cm³

Volume

162.36

Å³

Cell a

5.6193

Cell b

5.6193

Cell c

6.4123

α Angle

104.95

β Angle

104.95

γ Angle

114.29

Space Group

F222

Point Group

222

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
15.71	5.6413	2.7	(0,0,1)
19.03	4.6638	14.4	(1,0,-1)
19.03	4.6638	14.4	(1,0,0)
24.59	3.6202	9.9	(1,-1,1)
29.47	3.0314	54.7	(1,0,-2)
29.47	3.0314	27.3	(1,0,1)
29.47	3.0314	27.3	(0,1,1)
31.72	2.8207	11.5	(0,0,2)
33.00	2.7143	3.9	(2,-1,-1)
33.00	2.7143	1.3	(1,-2,0)
33.41	2.6820	3.4	(1,1,-2)
33.41	2.6820	3.4	(1,1,0)
35.04	2.5609	100.0	(2,0,-1)
38.13	2.3602	40.4	(2,-2,0)
40.19	2.2441	39.3	(2,-1,-2)
40.19	2.2441	13.1	(1,-2,-1)
43.84	2.0650	12.7	(1,0,-3)
43.84	2.0650	6.4	(1,0,2)
43.84	2.0650	6.4	(0,1,2)
46.40	1.9567	1.5	(1,2,-2)
47.98	1.8960	9.1	(2,0,-3)
47.98	1.8960	4.6	(2,0,1)
47.98	1.8960	4.6	(0,2,1)
48.41	1.8804	1.1	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.80441

eV/atom

Energy/atom

-30.03397

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.0340

eV/atom

Volume/atom

16.24

Å³

c/a Ratio

1.1411

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

Ir · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

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

0.6195

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.209%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4285

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.832

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwcr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248925

Reference Citation

The crystal structure and related material properties of LaBeBIr2 were obtained from the Materials Project database (MP-ID: mp-3248925, 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_LaBeBIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61925026
_cell_length_b   5.61924909
_cell_length_c   6.41232272
_cell_angle_alpha   104.94697807
_cell_angle_beta   104.94697554
_cell_angle_gamma   114.28940733
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeBIr2
_chemical_formula_sum   'La2 Be2 B2 Ir4'
_cell_volume   162.36121005
_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  0.00000000  0.00000000  0.00000000  1.0
  La  La1  1  0.75000000  0.25000000  0.50000000  1.0
  Be  Be2  1  0.67410550  0.32589350  0.00000000  1.0
  Be  Be3  1  0.32589350  0.67410550  1.00000000  1.0
  B  B4  1  0.42405225  0.57594775  0.50000000  1.0
  B  B5  1  0.07594675  0.92405325  0.50000000  1.0
  Ir  Ir6  1  0.12816671  0.62816671  0.25633443  1.0
  Ir  Ir7  1  0.63958180  0.63958180  0.27916561  1.0
  Ir  Ir8  1  0.36041820  0.36041820  0.72083539  1.0
  Ir  Ir9  1  0.37183329  0.87183329  0.74366657  1.0

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