NaPr(BIr)4

High-Entropy Materials HEA

MP-ID: mp-3252829 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

NaPr(BIr)4

MP-ID

mp-3252829

Elements

Sites

Density

10.9728

g/cm³

Volume

147.70

Å³

Cell a

7.0718

Cell b

6.1167

Cell c

5.5129

α Angle

74.70

β Angle

56.54

γ Angle

48.76

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
16.60	5.3400	4.0	(1,1,0)
19.14	4.6362	4.0	(1,0,1)
19.55	4.5411	79.4	(1,1,1)
25.44	3.5009	2.4	(2,1,1)
29.96	2.9830	1.3	(0,1,1)
30.80	2.9034	100.0	(2,2,1)
33.56	2.6700	21.2	(2,2,0)
33.72	2.6580	16.1	(2,1,2)
34.44	2.6042	1.4	(1,2,1)
34.44	2.6042	1.4	(1,0,-1)
35.79	2.5086	97.0	(1,1,2)
38.85	2.3181	39.8	(2,0,2)
38.93	2.3138	1.4	(3,2,1)
39.70	2.2705	1.8	(2,2,2)
41.55	2.1735	25.0	(3,2,2)
41.55	2.1735	25.0	(3,1,1)
46.19	1.9653	10.2	(3,3,1)
46.19	1.9653	10.2	(3,2,0)
47.53	1.9130	4.0	(1,2,2)
47.53	1.9130	4.0	(0,1,2)
49.88	1.8283	16.9	(3,3,2)
49.88	1.8283	16.9	(3,1,0)
52.26	1.7504	14.3	(4,2,2)
52.37	1.7470	6.3	(3,1,3)

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Energy Properties

Formation Energy/atom

-0.67101

eV/atom

Energy/atom

-27.85011

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.8501

eV/atom

Volume/atom

14.77

Å³

c/a Ratio

0.7796

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

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

1.1223

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.887%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4441

smaller = more stable mixing

VEC

5.200

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)

aaahdbwv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252829

Reference Citation

The crystal structure and related material properties of NaPr(BIr)4 were obtained from the Materials Project database (MP-ID: mp-3252829, 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_NaPr(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07178768
_cell_length_b   6.11671402
_cell_length_c   5.51292694
_cell_angle_alpha   74.69978069
_cell_angle_beta   56.54188376
_cell_angle_gamma   48.75832612
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPr(BIr)4
_chemical_formula_sum   'Na1 Pr1 B4 Ir4'
_cell_volume   147.70168119
_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  0.50000000  0.50000000  0.50000000  1.0
  Pr  Pr1  1  0.75000000  0.75000000  0.75000000  1.0
  B  B2  1  0.17934679  0.82065321  0.17934679  1.0
  B  B3  1  0.07506843  0.42493157  0.07506843  1.0
  B  B4  1  0.82065321  0.17934679  0.82065321  1.0
  B  B5  1  0.42493157  0.07506843  0.42493157  1.0
  Ir  Ir6  1  0.87106694  0.87106694  0.12893306  1.0
  Ir  Ir7  1  0.12893306  0.12893306  0.87106694  1.0
  Ir  Ir8  1  0.38244150  0.38244150  0.11755850  1.0
  Ir  Ir9  1  0.11755850  0.11755850  0.38244150  1.0

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