NaEu(BIr)4

High-Entropy Materials HEA

MP-ID: mp-3249145 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

NaEu(BIr)4

MP-ID

mp-3249145

Elements

Sites

Density

11.1372

g/cm³

Volume

147.17

Å³

Cell a

7.0223

Cell b

6.0906

Cell c

5.5108

α Angle

74.31

β Angle

56.62

γ Angle

49.07

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
16.75	5.2934	6.6	(1,1,0)
19.23	4.6145	5.9	(1,0,1)
19.49	4.5544	99.0	(1,0,0)
25.61	3.4783	1.7	(2,1,1)
25.61	3.4783	1.7	(0,1,-1)
29.65	3.0126	2.1	(0,1,1)
30.92	2.8917	100.0	(2,2,1)
30.92	2.8917	33.3	(1,1,-1)
33.79	2.6525	9.8	(2,0,1)
33.79	2.6525	9.8	(2,1,2)
33.87	2.6467	25.6	(2,2,0)
34.25	2.6182	2.0	(1,2,1)
34.25	2.6182	2.0	(1,0,-1)
35.59	2.5226	65.1	(1,-1,0)
35.59	2.5226	65.1	(1,1,2)
39.04	2.3072	52.1	(2,0,2)
39.24	2.2959	1.0	(3,2,1)
39.24	2.2959	1.0	(1,2,-1)
39.58	2.2772	2.4	(2,0,0)
41.74	2.1641	49.7	(3,1,1)
41.74	2.1641	16.6	(0,1,-2)
42.75	2.1151	1.3	(3,1,2)
46.51	1.9524	26.3	(3,3,1)
47.10	1.9296	7.5	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.62128

eV/atom

Energy/atom

-28.71207

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.7121

eV/atom

Volume/atom

14.72

Å³

c/a Ratio

0.7848

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.7536

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045890

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

1.1936

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9232

J/mol·K

Ω Parameter

1.1168

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.887%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4323

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.390

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249145

Reference Citation

The crystal structure and related material properties of NaEu(BIr)4 were obtained from the Materials Project database (MP-ID: mp-3249145, 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_NaEu(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02230972
_cell_length_b   6.09058133
_cell_length_c   5.51079481
_cell_angle_alpha   74.31207096
_cell_angle_beta   56.61688759
_cell_angle_gamma   49.07103396
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaEu(BIr)4
_chemical_formula_sum   'Na1 Eu1 B4 Ir4'
_cell_volume   147.17012260
_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
  Na  Na0  1  0.75000000  0.75000000  0.75000000  1.0
  Eu  Eu1  1  0.50000000  0.50000000  0.50000000  1.0
  B  B2  1  0.06994795  0.43005205  0.06994795  1.0
  B  B3  1  0.82321599  0.17678401  0.82321599  1.0
  B  B4  1  0.43005205  0.06994795  0.43005205  1.0
  B  B5  1  0.17678401  0.82321599  0.17678401  1.0
  Ir  Ir6  1  0.37995382  0.37995382  0.12004618  1.0
  Ir  Ir7  1  0.13234193  0.13234193  0.86765807  1.0
  Ir  Ir8  1  0.86765807  0.86765807  0.13234193  1.0
  Ir  Ir9  1  0.12004618  0.12004618  0.37995382  1.0

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