Y(BIr)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-981396 · Space group: P4_2/n (#86)

Materials Project API

Basic Information

Formula

Y(BIr)4

MP-ID

mp-981396

Elements

Sites

Density

12.9890

g/cm³

Volume

230.38

Å³

Cell a

7.6150

Cell b

7.6150

Cell c

3.9728

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/n

Point Group

4/m

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
16.46	5.3846	37.6	(1,1,0)
27.91	3.1969	25.8	(1,1,1)
32.57	2.7489	7.4	(2,0,1)
34.69	2.5856	100.0	(2,1,1)
37.34	2.4081	59.3	(3,1,0)
40.47	2.2287	29.8	(2,2,1)
43.97	2.0593	15.3	(3,1,1)
45.67	1.9864	1.4	(0,0,2)
47.29	1.9221	26.1	(1,0,2)
47.78	1.9037	12.7	(4,0,0)
48.84	1.8649	14.4	(3,2,1)
50.87	1.7949	3.3	(3,3,0)
53.40	1.7159	2.4	(2,1,2)
53.84	1.7028	15.2	(4,2,0)
54.81	1.6748	1.1	(4,1,1)
59.02	1.5651	3.0	(4,2,1)
59.05	1.5643	17.5	(3,0,2)
60.41	1.5323	2.5	(3,1,2)
62.16	1.4934	2.7	(5,1,0)
64.39	1.4470	5.0	(3,2,2)
65.65	1.4221	17.5	(4,3,1)
66.94	1.3979	5.8	(5,1,1)
69.49	1.3526	15.3	(4,1,2)
69.88	1.3462	4.4	(4,4,0)

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Energy Properties

Formation Energy/atom

-0.55646

eV/atom

Energy/atom

-8.17650

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.4188

eV/atom

Volume/atom

12.80

Å³

c/a Ratio

0.5217

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

0.6429

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.095%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2927

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.715

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.514

Family

B-rich Multi-Component

Matrix Element

B · 0.444

Related Tasks

Related computation task IDs (5)

aaadnfug aaadrgcn aaaelslo aaaeudbw aaafwzok

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981396

Reference Citation

The crystal structure and related material properties of Y(BIr)4 were obtained from the Materials Project database (MP-ID: mp-981396, 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_Y(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61496370
_cell_length_b   7.61496370
_cell_length_c   3.97282909
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y(BIr)4
_chemical_formula_sum   'Y2 B8 Ir8'
_cell_volume   230.37511080
_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
  Y  Y0  1  0.25000000  0.25000000  0.24999900  1.0
  Y  Y1  1  0.75000000  0.75000000  0.75000100  1.0
  B  B2  1  0.02773133  0.59262697  0.13947452  1.0
  B  B3  1  0.47226867  0.90737303  0.13947452  1.0
  B  B4  1  0.90737303  0.02773133  0.36052648  1.0
  B  B5  1  0.59262697  0.47226867  0.36052648  1.0
  B  B6  1  0.40737203  0.52773133  0.63947352  1.0
  B  B7  1  0.09262797  0.97226967  0.63947352  1.0
  B  B8  1  0.52773133  0.09262797  0.86052548  1.0
  B  B9  1  0.97226967  0.40737203  0.86052548  1.0
  Ir  Ir10  1  0.41038155  0.64075623  0.13805523  1.0
  Ir  Ir11  1  0.08961845  0.85924477  0.13805523  1.0
  Ir  Ir12  1  0.64075623  0.08961845  0.36194377  1.0
  Ir  Ir13  1  0.85924477  0.41038155  0.36194377  1.0
  Ir  Ir14  1  0.14075623  0.58961745  0.63805423  1.0
  Ir  Ir15  1  0.35924377  0.91038155  0.63805423  1.0
  Ir  Ir16  1  0.91038155  0.14075623  0.86194477  1.0
  Ir  Ir17  1  0.58961745  0.35924377  0.86194477  1.0

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