Na(BIr)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292588 · Space group: P4_2/n (#86)

Materials Project API

Basic Information

Formula

Na(BIr)4

MP-ID

mp-3292588

Elements

Sites

Density

12.2770

g/cm³

Volume

225.91

Å³

Cell a

7.5326

Cell b

7.5326

Cell c

3.9814

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
16.64	5.3264	86.3	(1,1,0)
23.62	3.7663	1.6	(2,0,0)
27.98	3.1890	29.0	(1,1,1)
32.73	2.7361	4.1	(2,0,1)
34.89	2.5717	100.0	(2,1,1)
37.77	2.3820	47.9	(3,1,0)
40.76	2.2136	38.4	(2,2,1)
42.57	2.1238	1.2	(3,0,1)
44.31	2.0441	16.8	(3,1,1)
47.23	1.9246	32.3	(1,0,2)
48.33	1.8832	24.6	(4,0,0)
49.26	1.8500	25.0	(3,2,1)
51.47	1.7755	7.3	(3,3,0)
53.46	1.7138	1.2	(2,1,2)
54.48	1.6844	8.3	(4,2,0)
56.77	1.6215	1.3	(3,3,1)
59.23	1.5599	21.3	(3,0,2)
59.60	1.5512	2.0	(4,2,1)
60.62	1.5275	1.2	(3,1,2)
62.91	1.4773	3.6	(5,1,0)
64.68	1.4412	2.8	(3,2,2)
66.34	1.4090	7.4	(4,3,1)
67.64	1.3850	6.5	(5,1,1)
69.88	1.3460	18.8	(4,1,2)

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Energy Properties

Formation Energy/atom

-0.35820

eV/atom

Energy/atom

-27.29009

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.2901

eV/atom

Volume/atom

12.55

Å³

c/a Ratio

0.5286

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0222

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

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

0.7717

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.065%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3815

smaller = more stable mixing

VEC

5.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.939

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.498

Family

B-rich Multi-Component

Matrix Element

B · 0.444

Related Tasks

Related computation task IDs (1)

aaahfisa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292588

Reference Citation

The crystal structure and related material properties of Na(BIr)4 were obtained from the Materials Project database (MP-ID: mp-3292588, 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_Na(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53262189
_cell_length_b   7.53262189
_cell_length_c   3.98139727
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(BIr)4
_chemical_formula_sum   'Na2 B8 Ir8'
_cell_volume   225.90604368
_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
  Na  Na0  1  0.50000000  0.50000000  0.00000000  1.0
  Na  Na1  1  0.00000000  0.00000000  0.50000000  1.0
  B  B2  1  0.65650573  0.77833032  0.61179735  1.0
  B  B3  1  0.15650573  0.27833032  0.88820265  1.0
  B  B4  1  0.27833032  0.84349427  0.11179735  1.0
  B  B5  1  0.72166968  0.15650573  0.11179735  1.0
  B  B6  1  0.34349427  0.22166968  0.61179735  1.0
  B  B7  1  0.84349427  0.72166968  0.88820265  1.0
  B  B8  1  0.22166968  0.65650573  0.38820265  1.0
  B  B9  1  0.77833032  0.34349427  0.38820265  1.0
  Ir  Ir10  1  0.35066596  0.11464950  0.11064550  1.0
  Ir  Ir11  1  0.64933404  0.88535050  0.11064550  1.0
  Ir  Ir12  1  0.61464950  0.14933404  0.61064550  1.0
  Ir  Ir13  1  0.11464950  0.64933404  0.88935450  1.0
  Ir  Ir14  1  0.14933404  0.38535050  0.38935450  1.0
  Ir  Ir15  1  0.85066596  0.61464950  0.38935450  1.0
  Ir  Ir16  1  0.88535050  0.35066596  0.88935450  1.0
  Ir  Ir17  1  0.38535050  0.85066596  0.61064550  1.0

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