SrLa(BIr)4

高熵材料 HEA

MP-ID: mp-3250444 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

SrLa(BIr)4

MP-ID

mp-3250444

Elements

Sites

Density

11.2178

g/cm³

Volume

153.75

Å³

Cell a

7.1287

Cell b

6.1505

Cell c

5.6194

α Angle

74.40

β Angle

56.20

γ Angle

49.40

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
19.22	4.6185	45.4	(1,0,0)
25.18	3.5373	2.8	(0,1,-1)
25.18	3.5373	2.8	(2,1,1)
30.58	2.9239	99.7	(2,1,0)
33.11	2.7054	8.5	(1,-1,1)
33.55	2.6709	14.5	(2,2,0)
33.86	2.6477	4.8	(1,2,1)
35.04	2.5609	100.0	(1,-1,0)
38.13	2.3603	40.6	(2,0,2)
41.04	2.1994	50.4	(0,2,-1)
46.03	1.9720	20.6	(3,2,0)
46.49	1.9534	4.7	(0,2,1)
49.30	1.8485	6.1	(1,3,0)
49.30	1.8485	18.3	(3,3,2)
51.37	1.7786	3.7	(2,-1,2)
51.68	1.7687	5.2	(0,2,-2)
51.68	1.7687	5.2	(4,2,2)
51.90	1.7619	1.8	(1,-2,1)
52.76	1.7351	22.1	(1,3,1)
54.01	1.6978	3.6	(1,3,-1)
54.01	1.6978	10.9	(1,2,-2)
54.42	1.6859	2.3	(2,-1,0)
55.13	1.6660	2.1	(2,3,-1)
55.13	1.6660	2.1	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.79500

eV/atom

Energy/atom

-29.16632

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.1663

eV/atom

Volume/atom

15.37

Å³

c/a Ratio

0.7883

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1936

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9232

J/mol·K

Ω Parameter

1.0955

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.473%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4451

smaller = more stable mixing

VEC

5.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.466

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250444

Reference Citation

The crystal structure and related material properties of SrLa(BIr)4 were obtained from the Materials Project database (MP-ID: mp-3250444, 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_SrLa(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12873782
_cell_length_b   6.15044843
_cell_length_c   5.61942866
_cell_angle_alpha   74.40149152
_cell_angle_beta   56.20077706
_cell_angle_gamma   49.39773284
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLa(BIr)4
_chemical_formula_sum   'Sr1 La1 B4 Ir4'
_cell_volume   153.74690127
_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
  Sr  Sr0  1  0.75000000  0.75000000  0.75000000  1.0
  La  La1  1  0.50000000  0.50000000  0.50000000  1.0
  B  B2  1  0.82566983  0.17433017  0.82566983  1.0
  B  B3  1  0.07298549  0.42701451  0.07298549  1.0
  B  B4  1  0.17433017  0.82566983  0.17433017  1.0
  B  B5  1  0.42701451  0.07298549  0.42701451  1.0
  Ir  Ir6  1  0.13132477  0.13132477  0.86867523  1.0
  Ir  Ir7  1  0.38065176  0.38065176  0.11934824  1.0
  Ir  Ir8  1  0.11934824  0.11934824  0.38065176  1.0
  Ir  Ir9  1  0.86867523  0.86867523  0.13132477  1.0

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